Anda di halaman 1dari 13

(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-

2-en-1-ol

HO

H
N

HN
Boiling Point:
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P: 1,41
MR: 79,93 [cm3/mol]
Henry's Law: 11,65
Heat of Form:
tPSA: 44.29

Sebelum optimasi
Gambar

Cartesian table

Atom X (A) Y (A) Z (A)

C(1) -58.523 -0.4346 -0.2871


C(2) -58.528 -17.716 -0.2871

C(3) -46.951 -24.405 -0.2871

C(4) -35.370 -17.724 -0.2871

C(5) -35.366 -0.4354 -0.2871

C(6) -46.943 0.2335 -0.2871

C(7) -25.980 -24.411 0.3900

C(8) -12.130 -18.954 0.5484

C(9) -10.790 -0.6161 -0.3769

C(10) -22.586 0.3442 -0.3001

N(11) -44.974 -36.909 -0.2981

C(12) -30.831 -35.886 0.8754

N(13) -0.9486 -10.588 -17.388

C(14) 0.3342 -0.6217 -22.196

C(15) -21.583 11.578 0.9525

C(16) -20.711 24.899 0.8792

C(17) -19.708 33.035 21.318

C(18) -20.739 31.679 -0.4555

O(19) -18.911 46.637 18.012

H(20) -68.048 0.1157 -0.2871

H(21) -68.056 -23.213 -0.2871

H(22) -46.939 13.335 -0.2871

H(23) -0.4681 -26.629 0.2404

H(24) -10.246 -16.241 16.112

H(25) -0.1889 -0.0546 -0.0146

H(26) -22.451 10.201 -11.842

H(27) -49.662 -44.897 -0.7928

H(28) -27.514 -42.449 16.935


H(29) -0.9947 -20.773 -17.711

H(30) 0.4669 -0.9496 -32.749

H(31) 0.3910 0.4886 -21.668

H(32) 11.373 -10.655 -15.897

H(33) -21.563 0.6596 19.332

H(34) -28.718 31.274 27.611

H(35) -10.590 30.050 26.959

H(36) -21.546 24.034 -12.604

H(37) -29.411 38.628 -0.5163

H(38) -11.283 37.412 -0.5821

H(39) -18.296 51.394 26.120

Internal coordinate table

2nd 2nd
bond bond angle 2nd
Atom angle angle angle
atom length atom angle
atom type

C(3)

C(4) C(3) 13.370

1.200.00
C(5) C(4) 13.370 C(3)
0

1.110.00 1.200.00
C(7) C(4) 13.370 C(3) C(5) Pro-S
0 0

1.200.00 Dihedr
C(2) C(3) 13.370 C(4) C(5) -0.0000
0 al

1.289.98 1.109.99
N(11) C(3) 12.660 C(2) C(4) Pro-R
3 2

1.200.00 Dihedr
C(6) C(5) 13.370 C(4) C(3) -0.0000
0 al

1.213.98 1.185.98
C(10) C(5) 14.970 C(4) C(6) Pro-R
7 8

C(8) C(7) 14.970 C(4) 1.213.98 C(3) - Dihedr


1.793.73
5 al
3

1.110.00 1.275.98
C(12) C(7) 13.370 C(4) C(8) Pro-S
0 1

1.200.00 Dihedr
C(1) C(2) 13.370 C(3) C(4) 0.0000
0 al

1.094.70 Dihedr
C(9) C(10) 15.230 C(5) C(4) 25.871
0 al

1.081.88 1.081.88
N(13) C(9) 14.380 C(8) C(10) Pro-R
3 3

1.094.49 1.094.49
C(15) C(10) 14.970 C(5) C(9) Pro-R
3 3

-
1.200.00 Dihedr
C(16) C(15) 13.370 C(10) C(5) 1.200.14
0 al
1

-
1.200.00 Dihedr
C(17) C(16) 14.970 C(15) C(10) 1.800.00
0 al
0

1.200.00 1.200.00
C(18) C(16) 14.970 C(15) C(17) Pro-S
0 0

-
1.077.00 Dihedr
C(14) N(13) 14.380 C(9) C(8) 1.177.37
0 al
0

-
1.095.00 Dihedr
O(19) C(17) 14.020 C(16) C(15) 1.800.00
0 al
0

1.200.00 1.200.00
H(20) C(1) 11.000 C(2) C(6) Pro-R
0 0

1.200.00 1.200.00
H(21) C(2) 11.000 C(1) C(3) Pro-R
0 0

1.200.00 1.200.00
H(22) C(6) 11.000 C(1) C(5) Pro-R
0 0

1.332.92 1.332.92
H(27) N(11) 10.500 C(3) C(12) Pro-R
8 8

1.322.73 1.322.73
H(28) C(12) 11.000 C(7) N(11) Pro-R
0 0
1.200.00 1.200.00
H(33) C(15) 11.000 C(10) C(16) Pro-S
0 0

1.097.88 1.097.88
H(23) C(8) 11.130 C(7) C(9) Pro-R
4 4

1.102.72 1.102.72
H(24) C(8) 11.130 C(7) C(9) Pro-S
1 1

1.065.52 1.065.52
H(25) C(9) 11.130 C(8) C(10) Pro-S
6 6

1.094.79 1.094.79
H(26) C(10) 11.130 C(5) C(9) Pro-S
3 3

1.094.70 1.094.70
H(29) N(13) 10.200 C(9) C(14) Pro-S
0 0

1.094.41 1.094.41
H(34) C(17) 11.130 C(16) O(19) Pro-S
8 8

1.094.61 1.094.61
H(35) C(17) 11.130 C(16) O(19) Pro-R
8 8

1.095.00 1.800.00 Dihedr


H(30) C(14) 11.130 N(13) C(9)
0 0 al

1.094.41 1.094.41
H(31) C(14) 11.130 N(13) H(30) Pro-S
8 8

1.094.61 1.094.61
H(32) C(14) 11.130 N(13) H(30) Pro-R
8 8

1.095.00 Dihedr
H(36) C(18) 11.130 C(16) C(15) -0.0000
0 al

1.094.41 1.094.41
H(37) C(18) 11.130 C(16) H(36) Pro-S
8 8

1.094.61 1.094.61
H(38) C(18) 11.130 C(16) H(36) Pro-R
8 8

1.069.00 1.800.00 Dihedr


H(39) O(19) 0.9420 C(17) C(16)
0 0 al

Setelah optimasi
------------MM2 Dynamics------------
Pi System: 6 1 2 3 5 4 7 11 12
Warning: Some parameters are guessed (Quality = 1).
Iteration Time Total Energy Potential Energy Temperature
----------------------------------------------------------------------
5 0.010 284.953 ± 3.413 156.993 ± 42.328 1022.11 ±333.33
10 0.020 287.821 ± 3.436 148.879 ± 26.256 1109.83 ±224.72
15 0.030 286.003 ± 2.172 150.743 ± 19.363 1080.42 ±150.49
20 0.040 284.272 ± 2.323 181.882 ± 16.722 817.86 ±135.36
25 0.050 286.437 ± 1.687 149.515 ± 7.634 1093.70 ± 63.72
30 0.060 282.650 ± 1.390 173.071 ± 23.731 875.28 ±189.55
35 0.070 286.092 ± 2.069 160.737 ± 8.269 1001.30 ± 72.65
40 0.080 285.387 ± 1.228 188.097 ± 6.528 777.12 ± 50.48
45 0.090 284.905 ± 1.430 143.021 ± 27.286 1133.32 ±216.63
50 0.100 285.536 ± 1.780 159.760 ± 20.052 1004.66 ±149.25
55 0.110 284.439 ± 0.627 171.098 ± 20.835 905.34 ±164.73
60 0.120 284.682 ± 0.532 146.702 ± 10.643 1102.14 ± 81.49
65 0.130 284.210 ± 0.724 150.108 ± 8.869 1071.17 ± 66.03
70 0.140 283.382 ± 0.797 172.372 ± 6.445 886.72 ± 48.40
75 0.150 283.404 ± 1.447 143.452 ± 12.113 1117.89 ± 94.29
80 0.160 283.653 ± 0.489 164.793 ± 12.821 949.42 ±100.28
85 0.170 283.880 ± 1.807 157.483 ± 10.353 1009.62 ± 91.07
90 0.180 283.755 ± 1.139 137.371 ± 25.757 1169.28 ±207.37
95 0.190 283.085 ± 0.733 179.025 ± 9.752 831.20 ± 77.66
100 0.200 283.146 ± 0.754 153.077 ± 11.029 1038.96 ± 92.85
Translational Kinetic Energy: 0.0000 Rotational Kinetic Energy: 0.0006
Calculation completed
------------------------------------

------------MM2 Minimization------------
Pi System: 6 1 2 3 5 4 7 11 12
Warning: Some parameters are guessed (Quality = 1).
Iteration 409: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch: 1.3928
Bend: 17.2320
Stretch-Bend: 0.1772
Torsion: -7.7419
Non-1,4 VDW: -3.8938
1,4 VDW: 10.1609
Dipole/Dipole: 0.1931
Total Energy: 17.5201 kcal/mol
Calculation completed
------------------------------------

Cartesian table

Atom X (A) Y (A) Z (A)

C(1) -56.722 -0.5591 -10.590

C(2) -57.367 -18.040 -0.5482

C(3) -46.187 -23.108 -0.0179

C(4) -35.023 -15.808 -0.0162

C(5) -34.027 -0.3481 -0.5156

C(6) -45.313 0.1599 -10.430

C(7) -25.362 -22.958 0.5606

C(8) -11.395 -17.821 0.7129

C(9) -0.9115 -0.6809 -0.3549

C(10) -20.682 0.3570 -0.4178

N(11) -43.334 -34.182 0.5343


C(12) -31.119 -34.604 0.8924

N(13) -0.7229 -13.735 -16.398

C(14) -0.2892 -0.5416 -27.605

C(15) -21.006 12.370 0.8126

C(16) -23.348 25.610 0.8706

C(17) -23.462 32.828 22.003

C(18) -26.028 34.530 -0.3188

O(19) -13.090 42.535 22.610

H(20) -65.810 -0.1146 -14.996

H(21) -66.713 -23.863 -0.5620

H(22) -45.225 11.780 -14.649

H(23) -0.4083 -26.150 0.5988

H(24) -10.194 -13.768 17.433

H(25) 0.0467 -0.1562 -0.1170

H(26) -19.284 0.9916 -13.177

H(27) -50.194 -41.958 0.6715

H(28) -26.788 -43.389 13.814

H(29) -0.0005 -21.242 -15.016

H(30) -0.0173 -11.995 -36.172

H(31) -10.962 0.1358 -31.160

H(32) 0.6115 0.0546 -24.912

H(33) -19.526 0.7106 17.695

H(34) -33.135 38.121 23.457

H(35) -21.963 25.999 30.647

H(36) -26.846 29.243 -12.899

H(37) -35.647 39.950 -0.1750

H(38) -17.905 42.070 -0.4224


H(39) -13.170 46.681 31.263

Lp(40) -12.358 -16.495 -17.880

Lp(41) -0.7593 40.134 22.197

Lp(42) -13.937 47.121 18.819

Koordinate Internal table

2nd 2nd
bond bond angle 2nd
Atom angle angle angle
atom length atom angle
atom type

C(3)

C(4) C(3) 13.370

1.200.00
C(5) C(4) 13.370 C(3)
0

1.200.00 Dihedr
C(2) C(3) 13.370 C(4) C(5) -0.0000
0 al

1.200.00 Dihedr
C(6) C(5) 13.370 C(4) C(3) -0.0000
0 al

1.110.00 1.200.00
C(7) C(4) 13.370 C(3) C(5) Pro-S
0 0

1.200.00 Dihedr
C(1) C(2) 13.370 C(3) C(4) 0.0000
0 al

-
1.213.98 Dihedr
C(8) C(7) 14.970 C(4) C(3) 1.793.73
5 al
3

1.213.98 1.185.98
C(10) C(5) 14.970 C(4) C(6) Pro-R
7 8

1.289.98 1.109.99
N(11) C(3) 12.660 C(2) C(4) Pro-R
3 2

1.094.70 Dihedr
C(9) C(10) 15.230 C(5) C(4) 25.871
0 al

1.110.00 1.275.98
C(12) C(7) 13.370 C(4) C(8) Pro-S
0 1

H(20) C(1) 11.000 C(2) 1.200.00 C(6) 1.200.00 Pro-R


0 0

1.200.00 1.200.00
H(21) C(2) 11.000 C(1) C(3) Pro-R
0 0

1.200.00 1.200.00
H(22) C(6) 11.000 C(1) C(5) Pro-R
0 0

1.081.88 1.081.88
N(13) C(9) 14.380 C(8) C(10) Pro-R
3 3

1.094.49 1.094.49
C(15) C(10) 14.970 C(5) C(9) Pro-R
3 3

1.097.88 1.097.88
H(23) C(8) 11.130 C(7) C(9) Pro-R
4 4

1.102.72 1.102.72
H(24) C(8) 11.130 C(7) C(9) Pro-S
1 1

1.065.52 1.065.52
H(25) C(9) 11.130 C(8) C(10) Pro-S
6 6

1.094.79 1.094.79
H(26) C(10) 11.130 C(5) C(9) Pro-S
3 3

1.332.92 1.332.92
H(27) N(11) 10.500 C(3) C(12) Pro-R
8 8

1.322.73 1.322.73
H(28) C(12) 11.000 C(7) N(11) Pro-R
0 0

-
1.077.00 Dihedr
C(14) N(13) 14.380 C(9) C(8) 1.177.37
0 al
0

-
1.200.00 Dihedr
C(16) C(15) 13.370 C(10) C(5) 1.200.14
0 al
1

1.106.37 1.106.37
Lp(40) N(13) 0.6000 C(9) C(14) Pro-R
8 8

-
1.200.00 Dihedr
C(17) C(16) 14.970 C(15) C(10) 1.800.00
0 al
0

1.094.70 1.094.70
H(29) N(13) 10.200 C(9) C(14) Pro-S
0 0

H(30) C(14) 11.130 N(13) 1.095.00 C(9) 1.800.00 Dihedr


0 0 al

1.200.00 1.200.00
H(33) C(15) 11.000 C(10) C(16) Pro-S
0 0

1.200.00 1.200.00
C(18) C(16) 14.970 C(15) C(17) Pro-S
0 0

-
1.095.00 Dihedr
O(19) C(17) 14.020 C(16) C(15) 1.800.00
0 al
0

1.094.41 1.094.41
H(31) C(14) 11.130 N(13) H(30) Pro-S
8 8

1.094.61 1.094.61
H(32) C(14) 11.130 N(13) H(30) Pro-R
8 8

1.094.41 1.094.41
H(34) C(17) 11.130 C(16) O(19) Pro-S
8 8

1.094.61 1.094.61
H(35) C(17) 11.130 C(16) O(19) Pro-R
8 8

1.095.00 Dihedr
H(36) C(18) 11.130 C(16) C(15) -0.0000
0 al

1.069.00 1.800.00 Dihedr


H(39) O(19) 0.9420 C(17) C(16)
0 0 al

1.100.87 1.100.87
Lp(41) O(19) 0.6000 C(17) H(39) Pro-S
2 2

1.109.72 1.109.72
Lp(42) O(19) 0.6000 C(17) H(39) Pro-R
5 5

1.094.41 1.094.41
H(37) C(18) 11.130 C(16) H(36) Pro-S
8 8

1.094.61 1.094.61
H(38) C(18) 11.130 C(16) H(36) Pro-R
8 8