KMO CHEM DRAW

A. MEMBUAT STRUKTUR SENYAWA OBAT

(Membuat Gambar Struktur Kimia Dua Dimensi dari Senyawa Turunan Fenol dan
Sulfonamida)

Sulfamerazin

Sulfaguanidin

Sulfadoksin

B. MENGGAMBAR STRUKTUR KIMIA SENYAWA OBAT

Asam Mefenamat

C. MENGGAMBAR STRUKTUR SENYAWA DARI TEMPLATE

1. ASAM AMINO

Alanine
2. DNA TEMPLATE

3. RNA TEMPLATE

4. HEXOSES
-Fisher

- Alfa pyranose

-Beta pyranose

D. LATIHAN
(CONVERT NAME TO STRUCTURE)

E. MENCARI DATA SIFAT FISIKA KIMIA SENYAWA OBAT

*** Physical Property Report Generated By CS ChemProp ***

***********************************************************************
*
Data from database
***********************************************************************
*

<Name of molecule>
Acetylsalicylic acid /aspirin/

<Molecular formula>
C9 H8 O4

<CAS>
50-78-2

<Molecular weight>
180.1601

<Partition Coefficient (Log Kow); n-octanol/water>

-0.210

<Reference>
LEPETIT,G.,PHARMAZIE,32,289(1977)

PH = 5.0, ACETATE BUFFER; NOT ION-CORRECTED

1.190 (Unpublished data)

1.240

<Reference>
FREESE,E.,LEVIN,
B.C.,PEARCE,R.,SREEVALSAN,T.,KAUFMAN,J.J.,KOSKI,W.S.,SEMO,N.M.,TE
RATOLOGY,20,413(1979)

AT 37 DEG. C.

-1.200

<Reference>
LA
ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

1.460

<Reference>
LOMBARDINO,J.,OTTERNESS,I.,WISEMAN,E.,ARZNEIM.FORSCH.,25,1
629(1975)

MEASURED OVER PH RANGE OF 1.38 TO 6.34, ION-CORRECTED

0.500

<Reference>
LEPETIT,G.,PHARMAZIE,32,289(1977)

PH = 4.0

1.180

<Reference>
LEPETIT,G.,PHARMAZIE,32,289(1977)

AT PH = 2.0

0.430

<Reference>
LA
ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

PH = 4.50

1.130

<Reference>
LA
ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

AT PH = 2.0

-0.860

<Reference>
LEPETIT,G.,PHARMAZIE,32,289(1977)

PH = 5.6, MIN. CHARGE, MAX. P; PHOSPHATE BUFFER;ALSO P

VALUES AT OTHER 6.0 PH, S

-1.150

<Reference>
LOMBARDINO,J.,OTTERNESS,I.,WISEMAN,E.,ARZNEIM.FORSCH.,25,1
629(1975)

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

1.230

<Reference>
HANSCH,C.,ANDERSON,S.,J.ORG.CHEM.,32,2538(1967)

<pKa>
3.500

<Reference>
LA
ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

PH = 4.50

3.500

<Reference>
LA
ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

3.500

<Reference>
LA
ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

AT PH = 2.0

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*
Estimation of logarithm of Partition Coefficient [n-Octanol/Water] Log(p)
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*

Log(p)........:
St..deviation.:

1.18
0.47

by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

Log(p)........:
St..deviation.:

1.24
0.49

by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

Estimation using Broto's fragmentation method

Log(p)........:
St..deviation.:

0.96
0.48

by Broto's method: Eur.J.Med.Chem.- Chim.Theor.,19,71(1984).

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*
Estimation of Molar Refractivity

***********************************************************************
*

MR............:

43.29 [cm.cm.cm/mol]

St..deviation.:

1.27

by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

MR............:

43.95 [cm.cm.cm/mol]

St..deviation.:

0.77

by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

***********************************************************************
*
Estimation of Henry's Constant (H)
***********************************************************************
*

1. method: H = 7.273 log[unitless]

Estimation of mean error..: 0.340

2. method: The Method is not usable for this type of molecule.

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*
Estimation of the Boiling and Freezing points.
***********************************************************************
*

Normal Boiling Point [p=1atm]: 589.05 [K]

Standard Error: 20.400 [K]
Joback fragmentation method modified by S.E. Stein

Normal Boiling Point [p=1atm]: 640.91 [K]

Standard Error: Error was not estimated.
Joback fragmentation method

Freezing Point [p=1atm]: 432.56 [K]

Standard Error: 25.000 [K]
Joback fragmentation method

***********************************************************************
*
Estimation of the Critical properties.
***********************************************************************
*

Critical Temperature: 797.61 [K]

Standard Error: Error was not estimated.
Joback fragmentation method

Critical Pressure: 35.771 [bar]

Standard Error: Error was not estimated.
Joback fragmentation method

Critical Volume: 481.50 [cm.cm.cm/mol]

Standard Error: Error was not estimated.
Joback fragmentation method

***********************************************************************
*
Estimation of the Thermodynamics properties
***********************************************************************
*

Heat of Formation [T=298.15K, p=1atm]: -671.58 [kJ/mol]

Standard Error: Error was not estimated.
Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: -526.60 [kJ/mol]

Standard Error: Error was not estimated.
Joback fragmentation method

Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 184.05 [J/(mol.K)]

Standard Error: Error was not estimated.

Joback fragmentation method

F. MENGGAMBAR STRUKTUR 3-DIMENSI

Aspirin

Gambar struktur 3-Dimensi Aspirin

------------MM2 Minimization-----------Pi System: 7 6 1 2 5 4 8 9

Warning: Some parameters are guessed (Quality = 1).
Iteration 92: Minimization terminated in error because of repeated or severe
errors from the line search
Stretch:

0.5338

Bend:

2.3519

Stretch-Bend:
Torsion:
Non-1,4 VDW:
1,4 VDW:

0.0303
9.2160
-3.6994
5.2207

Dipole/Dipole:
Total:

6.6808

20.3341

PERHITUNGAN PANJANG IKATAN

O(10)-Lp(25) 0.5991 0.6000

O(10)-Lp(24) 0.5988 0.6000

O(3)-Lp(23) 0.5998 0.6000

O(3)-Lp(22) 0.6006 0.6000

O(1)-C(2)

1.2223 1.2080

C(2)-O(3)

1.3505 1.3380

C(2)-C(4)

1.5192 1.5170

C(4)-C(5)

1.3959 1.4200

C(5)-C(6)

1.3952 1.4200

C(6)-C(7)

1.3953 1.4200

C(7)-C(8)

1.3963 1.4200

C(8)-C(9)

1.4017 1.4200

C(4)-C(9)

1.4035 1.4200

C(9)-O(10)

1.3685 1.3550

O(10)-C(11) 1.3627 1.3380

C(11)-C(12) 1.5155 1.5090

C(11)-O(13) 1.2092 1.2080

O(3)-H(14)

0.9716 0.9720

C(5)-H(15)

1.1020 1.1000

C(6)-H(16)

1.1019 1.1000

C(7)-H(17)

1.1021 1.1000

C(8)-H(18)

1.1026 1.1000

C(12)-H(19) 1.1130 1.1130

C(12)-H(20) 1.1135 1.1130

C(12)-H(21) 1.1136 1.1130

PERHITUNGAN SUDUT IKATAN

H(21)-C(12)-H(20)

108.5862

109.0000

H(21)-C(12)-H(19)

108.2735

109.0000

H(21)-C(12)-C(11)

109.5076

109.4700

H(20)-C(12)-H(19)

108.2284

109.0000

H(20)-C(12)-C(11)

109.5498

109.4700

H(19)-C(12)-C(11)

112.6055

109.4700

Lp(23)-O(3)-Lp(22) 116.0303

Lp(23)-O(3)-H(14)

105.4263

Lp(23)-O(3)-C(2)

110.4375

Lp(22)-O(3)-H(14)

106.2926

Lp(22)-O(3)-C(2)

111.0335

H(14)-O(3)-C(2)

106.9923

106.1000

O(13)-C(11)-C(12)

124.5320

122.5000

O(13)-C(11)-O(10)

124.2663

122.0000

C(12)-C(11)-O(10)

111.2015

107.1000

Lp(25)-O(10)-Lp(24) 131.0077

131.0000

Lp(25)-O(10)-C(11) 101.8172

105.1600

Lp(25)-O(10)-C(9)

104.8352

103.2600

Lp(24)-O(10)-C(11) 101.5072

105.1600

Lp(24)-O(10)-C(9)

103.2600

103.1609

101.0000

101.0000

C(11)-O(10)-C(9)

115.1267

112.0000

H(18)-C(8)-C(9)

119.0041

120.0000

H(18)-C(8)-C(7)

119.0465

120.0000

C(9)-C(8)-C(7)

121.9385

H(17)-C(7)-C(8)

119.9904

120.0000

H(17)-C(7)-C(6)

119.8958

120.0000

C(8)-C(7)-C(6)

120.1114

H(16)-C(6)-C(7)

120.2959

120.0000

H(16)-C(6)-C(5)

120.3991

120.0000

C(7)-C(6)-C(5)

119.3035

O(10)-C(9)-C(8)

120.5422

124.3000

O(10)-C(9)-C(4)

122.8524

124.3000

C(8)-C(9)-C(4)

116.6039

120.0000

H(15)-C(5)-C(6)

119.9126

120.0000

H(15)-C(5)-C(4)

120.3813

120.0000

C(6)-C(5)-C(4)

119.7049

C(9)-C(4)-C(5)

122.3237

120.0000

C(9)-C(4)-C(2)

119.6985

117.6000

C(5)-C(4)-C(2)

117.9747

117.6000

C(4)-C(2)-O(3)

120.0422

124.3000

C(4)-C(2)-O(1)

118.5408

123.0000

O(3)-C(2)-O(1)

121.4114

122.0000

G. MEMBUAT ESTIMASI GAMBARAN NMR SENYAWA OBAT