LAPORAN PRAKTIKUM KIMIA KOMPUTASI

MODUL 8
HKSA1

Disusun Oleh
Farida Nurhapsari 11171012
Firda Ayu Lestari 11181016
Galan Rizqi Yanuar 11181017
Geby Rostauli Sinaga 11181018
Gita Marissa Octavia Siregar 11181019
Iif Afifah Nuriah 11181020
Ilmi Aprilianti 11181021
Iwan Setiawan 11181022
Lina Maryana 11181023
Lutfah Siti D 11181024
Muhamad Lutfi 11181027
Muzaifah Maulina 11181028
Nabila Firyal H 11181029
Nunung Badriah 11181032

3FA1

FAKULTAS FARMASI
UNIVERSITAS BHAKTI KENCANA BANDUNG
2021
n Nama Senyawa N E_ele Log P Log HF MR Entalpi Entro E- E- CMA IC50 Log IC50
o (Hartree/Pa (log S (Kj/m (cm^3/ pi HO LU (Angst
rticle) units) ol) mol) (cal/m MO MO rom
ol- square
kelvin d)
)
1 (4R)-5,6-bis(4- - - - - 108.3 116.48 1745.70 148.0 - 0.048 325.58 tidak tidak ada
hydroxyphenyl)-N- 0.21546 1745.72315 3.840 6.270 1 1711 58 0.297 15 5 ada
phenyl-7- 9 6 81 65 61
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
2 (4R)-5,6-bis(4- - 0.580272 0 - - error error error - - 354.33 tidak tidak ada
hydroxyphenyl)-N-(p- 0.05969 6.849 272.6 0.255 0.236 ada
tolyloxy)-7- 23 03 4 32 4
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
3 (4R)-N-(2- - 0.910129 4.462 - - 121.285 error 162.5 - - 0 tidak tidak ada
chlorophenyl)-5,6- 0.00458 78 6.963 135.5 63 0.278 0.275 ada
bis(4-hydroxyphenyl)- 468 77 2 79 09
7-
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
4 (4R)-N-(4- - 0.431652 4.462 -6.9 0 121.285 error error - - 296.44 tidak tidak ada
chlorophenyl)-5,6- 0.19771 78 7832 0.256 0.251 6 ada
bis(4-hydroxyphenyl)- 7 03 42
7-
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
5 (4R)-5,6-bis(4- 0.09145 0.924108 0 error - 0 error error - - 385.97 0.74 -
hydroxyphenyl)-N- 5 114.8 0.000 0.002 4 0.13076828
methyl-N-phenyl-7- 9 41 19
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
6 (4R)-5,6-bis(4- 0.976.5 0.613039 3.940 6.318 - 12.8948 Error Error - - 414.41 Tida Tidak ada
hydroxyphenyl)-N- 52 36 52 279.2 26.85 25.30 4 k ada
methyl-N-(p-tolyloxy)- 2 1 1
7-
 oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
7 (4R)-N-(2,3- 194.098 0.448052 0 5.023 - 0 Error error - - 384.55 Tida Tidak ada
dichlorophenyl)-5,6- 94 114.8 0,250 0,234 k ada
bis(4-hydroxyphenyl)- 9 31 21
N-methyl-7-
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
8 (4R)-N-(- -0,923 0 - - 0 Error Error - - 341.21 Tida Tidak ada
chlorophenyl)-5,6- 7.271 142.1 5.778 4.748 9 k ada
bis(4-hydroxyphenyl)- 07
N-methyl-7-
oxabicyo[2.2.1]hept-5-
ene-2-sulfonamide
9 (4R)-N-ethyl-5,6-bis(4- 0.09137 0.495535 0 - - Error Error Error - - 351.77 0,35 Tidak ada
hydroxyphenyl)-N- 56 6.896 135.5 27.97 26.14 4
phenyl-7- 88 3 9 6
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
1 (4R)-N-ethyl-5,6-bis(4- 0.97837 0.646242 4.436 - - 0 Error Error - - 415.60 Tida Tidak ada
0 hydroxyphenyl)-N-(p- 6 825 6.653 299.8 26.60 2.588 4 k ada
tolyloxy)-7- 01 6 6
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
1 (4R)-N-(2- - 0.63063 0 - - 0 error error - - 426.57 0.75 -0.12494
1 chlorophenyl)-N-ethyl- 0.07413 7.589 162.7 9.177 9.000 8
5,6-bis(4- 54 15 4
hydroxyphenyl)-7-
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
1 (4R)-N-(4- - 0.490400 5.451 - - 0 error error - - 353.65 0,43 -0.36653
2 chlorophenyl)-N-ethyl- 0.11350 83 7.603 162.7 0,254 0,252 8
5,6-bis(4- 3 76 4 72 98
hydroxyphenyl)-
7oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
1 (4R)-5,6-bis(4- 0.17808 0.660346 0 - - 0 error error - - 358.98 0.19 -0.721
3 hydroxyphenyl)-N- 6 7.387 732.6 0.251 0.096 7
phenyl-N-(2,2,2- 1 77 92
trifluoroethyl)-7-
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
1 (4R)-5,6-bis(4- 0.07610 0.789990 5.365 - - 0 error error - 0.001 407.09 tidak tidak ada
4 hydroxyphenyl)-N-(p- 77 88 7.633 896.9 0.002 94 1 ada
tolyloxy)-N-(2,2,2- 96 4 51
trifluoroethyl)-7-
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
1 (4R)-N-(4- 0.493 1.164285 6.449 - - 0 error error - - 360.86 0.93 -
5 chlorophenyl)-5,6- 47 8.542 759.8 0.254 0.253 0.00315170
bis(4-hydroxyphenyl)- 45 2 94 37 5144
N-(2,2,2-
trifluoroethyl)-7-
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
1 6-((4R)-N-ethyl-5,6- 0.13974 0.769036 5.888 - - error error error - 0.003 493.23 6,49 0.81224
6 bis(4-hydroxyphenyl)- 48 8.478 408.5 0.001 48
7- 06 2 90
oxabicyclo[2.2.1]hept-
5-ene-2-
sulfonamido)naphthale
n-1-yl acetate
1 (7R,8R,9S,13R,14S,17 0.43912 0 0 - 0 0 eror eror 1.657 2.013 778.66 0.000 -
7 S)-12-((((2S)-5,6-bis(4- 4 999.9 8 33 3.48148606
hydroxyphenyl)-7- 99
oxabicyclo[2.2.1]hept-
5-en-2 yl)dimethylene-
l6-sulfanyl)
(methyl)amino)-13-
methyl-7-(9-((4,4,5,5,5-
pentafluoropentyl)sulfi
nyl)nonyl)-
7,8,9,11,12,13,14,15,16
,17-decahydro-6H-
 cyclopenta[a]phenanthr
ene-3,17-diol
1 (4R)-N-(4-((Z)-1-(4-(2- 0.016 1.222297 0 - 0 0 error error - - 0 0.003 -
8 (dimethylamino)ethoxy 11.93 0.271 0.265 0 2.52287874
)phenyl)-1-(4- 06 04 5
hydroxyphenyl)but-1-
en-2-yl)phenyl)-5,6-
bis(4-hydroxyphenyl)-
N-methyl-7-
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide
1 (4R)-5,6-bis(4- - 0.480742 1.343 - - 101.599 264.643 141.1 - - 338.39 0.014 -1.85387
9 hydroxyphenyl)-N,N- 0.15163 4.300 248.2 37 0.286 0.234 7
dimethyl-7- 02 2 06 57
oxabicyclo[2.2.1]hept-
5-ene-2-sulfonamide

Sifat fisikokimia tambahan

no Nama Senyawa Gibbs Henry's Critical Critical tPSA CMR ClogP pKa
free Law Pressur Temperature
energy Constan e
t
1 (4R)-5,6-bis(4-hydroxyphenyl)- 294.85 13.62 23.451 1010.299 - - - -
N-phenyl-7- bar kelvin
oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
2 (4R)-5,6-bis(4-hydroxyphenyl)- 188.64 13.62 20.793 1028.204 - - - -
N-(p-tolyloxy)-7- Bar Kelvin
oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
3 (4R)-N-(2-chlorophenyl)-5,6- 273.29 13.62 22.313 1028.041 - - - -
bis(4-hydroxyphenyl)-7- Bar Kelvin
oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
4 (4R)-N-(4-chlorophenyl)-5,6- 273.29 13.62 18.835 1028.041 - - - -
bis(4-hydroxyphenyl)-7- bar Kelvin
 oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
5 (4R)-5,6-bis(4-hydroxyphenyl)- 324.66 13.62 21.119 1011.253 - - - -
N-methyl-N-phenyl-7- Bar Kelvin
oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
6 (4R)-5,6-bis(4-hydroxyphenyl)- 218.45 13.62 18.838 1029.279 - - - -
N-methyl-N-(p-tolyloxy)-7- Bar Kelvin
oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
7 (4R)-N-(2,3-dichlorophenyl)-5,6- 303.1 13.62 20.145 1029.045 - - - -
bis(4-hydroxyphenyl)-N-methyl- Bar Kelvin
7-oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
8 (4R)-N-(-chlorophenyl)-5,6-bis(4- 303.1 13.62 20.145 1029.045 - - - -
hydroxyphenyl)-N-methyl-7- Bar Kelvin
oxabicyo[2.2.1]hept-5-ene-2-
sulfonamide
9 (4R)-N-ethyl-5,6-bis(4- 333.08 13.62 19.372 1019.48 - - - -
hydroxyphenyl)-N-phenyl-7- Bar Kelvin
oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
10 (4R)-N-ethyl-5,6-bis(4- 226.87 13.62 17.361 1039096 - - - -
hydroxyphenyl)-N-(p-tolyloxy)- Bar Kelvin
7-oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
11 (4R)-N-(2-chlorophenyl)-N-ethyl- 311.52 13.62 18.515 1037.925 - - - -
5,6-bis(4-hydroxyphenyl)-7- Bar Kelvin
oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
12 (4R)-N-(4-chlorophenyl)-N-ethyl- 311.52 13.62 18.515 1037.925 - - - -
5,6-bis(4-hydroxyphenyl)- Bar Kelvin
7oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
13 (4R)-5,6-bis(4-hydroxyphenyl)- - 13.62 17.54 1002.24 - - - -
N-phenyl-N-(2,2,2- 248.31 Bar Kelvin
trifluoroethyl)-7-
 oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
14 (4R)-5,6-bis(4-hydroxyphenyl)- - 13.62 15.797 1024.295 - - - -
N-(p-tolyloxy)-N-(2,2,2- 354.72 Bar Kelvin
trifluoroethyl)-7-
oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
15 (4R)-N-(4-chlorophenyl)-5,6- - 13.62 16.797 1021.725 - - - -
bis(4-hydroxyphenyl)-N-(2,2,2- 270.07 Bar Kelvin
trifluoroethyl)-7-
oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
16 6-((4R)-N-ethyl-5,6-bis(4- 160.62 13.62 14.479 1148.398 - - - -
hydroxyphenyl)-7- Bar Kelvin
oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamido)naphthalen-1-yl
acetate
17 (7R,8R,9S,13R,14S,17S)-12- 0 0 0 0 - - - -
((((2S)-5,6-bis(4-hydroxyphenyl)-
7-oxabicyclo[2.2.1]hept-5-en-2
yl)dimethylene-l6-sulfanyl)
(methyl)amino)-13-methyl-7-(9-
((4,4,5,5,5-
pentafluoropentyl)sulfinyl)nonyl)
-7,8,9,11,12,13,14,15,16,17-
decahydro-6H-
cyclopenta[a]phenanthrene-3,17-
diol
18 (4R)-N-(4-((Z)-1-(4-(2- 0 0 0 0 119.7 218,12 7.177 9.225,
(dimethylamino)ethoxy)phenyl)- 7 2 6 9.976,
1-(4-hydroxyphenyl)but-1-en-2- 9.267,
yl)phenyl)-5,6-bis(4- 9.240
hydroxyphenyl)-N-methyl-7-
oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
19 (4R)-5,6-bis(4-hydroxyphenyl)- 170.15 13.62 24.338 935.81 - - - -
N,N-dimethyl-7- Bar Kelvin
oxabicyclo[2.2.1]hept-5-ene-2-
sulfonamide
 PUSTAKA
Nursalam Hamzah, Afrisusnawati Rauf, Asyraful Anam. 2014. STUDI HUBUNGAN KUANTITATIF
STRUKTUR-AKTIVITAS (HKSA) DAN DOCKING MOLEKULER SENYAWA TURUNAN
OXABICYCLOHEPTENE SULFONAMIDE (OBHS) SEBAGAI ANTAGONIS RESEPTOR
ESTROGENα PADA TERAPI KANKER LEHER RAHIM (SERVIKS). Makasar : JF FIK
UINAM Vol.2 No.1