CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11696_s0 (9400)

Formula C₂₁H₂₃NO₄S

MW 385.48

InChIKey ODUOJXZPIYUATO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.3755

PSA 97.77

MR 106.429

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.50939

PM7_Total_Energy_ev -4434.2308

PM7_Electronic_Energy_ev -36565.38171

PM7_Dipole_Debye 3.35335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 375.92

PM7_COSMO_Volue_cubic_ang 476.74

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 8.689

PM7_Global_Hardness_ev 4.3445

PM7_Global_Softness_ev 0.23017608470479917

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.086125

PM7_Electrophilicity_ev 2.6798768845666934

OPENEYE_Name benzyl 2-[[(2~{S})-2-(acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]acetate

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)OCc2ccccc2)CSC(=O)C

Canonical_SMILES O=C(CNC(=O)[C@H](Cc1ccccc1)CSC(=O)C)OCc1ccccc1

InChI 1/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/f/h22H

InChI_3D 1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m1/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,9,10,17,19,18,20,15,11,12,21,14,13,22,25,24,23,26,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s11;s12;s14;;s13s17s20;s13s19;d13;d14;d15;s14s18;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-2.7321,11.0208,0;-.8675,.4975,0;.8675,.4975,0;-1.8646,10.5233,0;-3.5996,10.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8646,9.5181,0;-3.5996,9.5181,0;0,2.0104,0;-2.7321,9.0104,0;-1,4.0104,0;-1.866,6.5104,0;-3.5,2.1444,0;-4.5,2.1444,0;0,3.0104,0;-2.7321,8.0104,0;-1.866,5.5104,0;-2,3.0104,0;-1,3.0104,0;-1.866,4.5104,0;-.134,4.5104,0;-1,7.0104,0;-3,1.2783,0;-2.7321,7.0104,0;-3,3.0104,0;0,-.5,0;-2.7321,11.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.4319,10.7739,0;-4.0322,10.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4308,9.2694,0;-4.0333,9.2694,0;-4.5,1.6444,0;-4.5,2.6444,0;-5,2.1444,0;0,3.5104,0;.5,3.0104,0;-2.2321,8.0104,0;-3.2321,8.0104,0;-1.366,5.5104,0;-2.366,5.5104,0;-2,2.5104,0;-2,3.5104,0;-1,2.5104,0;-2.299,4.2604,0;

Duplicates DB11696_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11696_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11696_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11696_s0.sdf

Formula	C₂₁H₂₃NO₄S
MW	385.48
InChIKey	ODUOJXZPIYUATO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.3755
PSA	97.77
MR	106.429
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.50939
PM7_Total_Energy_ev	-4434.2308
PM7_Electronic_Energy_ev	-36565.38171
PM7_Dipole_Debye	3.35335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	375.92
PM7_COSMO_Volue_cubic_ang	476.74
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	8.689
PM7_Global_Hardness_ev	4.3445
PM7_Global_Softness_ev	0.23017608470479917
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.086125
PM7_Electrophilicity_ev	2.6798768845666934
OPENEYE_Name	benzyl 2-[[(2~{S})-2-(acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]acetate
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)OCc2ccccc2)CSC(=O)C
Canonical_SMILES	O=C(CNC(=O)[C@H](Cc1ccccc1)CSC(=O)C)OCc1ccccc1
InChI	1/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/f/h22H
InChI_3D	1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m1/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,9,10,17,19,18,20,15,11,12,21,14,13,22,25,24,23,26,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s11;s12;s14;;s13s17s20;s13s19;d13;d14;d15;s14s18;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-2.7321,11.0208,0;-.8675,.4975,0;.8675,.4975,0;-1.8646,10.5233,0;-3.5996,10.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8646,9.5181,0;-3.5996,9.5181,0;0,2.0104,0;-2.7321,9.0104,0;-1,4.0104,0;-1.866,6.5104,0;-3.5,2.1444,0;-4.5,2.1444,0;0,3.0104,0;-2.7321,8.0104,0;-1.866,5.5104,0;-2,3.0104,0;-1,3.0104,0;-1.866,4.5104,0;-.134,4.5104,0;-1,7.0104,0;-3,1.2783,0;-2.7321,7.0104,0;-3,3.0104,0;0,-.5,0;-2.7321,11.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.4319,10.7739,0;-4.0322,10.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4308,9.2694,0;-4.0333,9.2694,0;-4.5,1.6444,0;-4.5,2.6444,0;-5,2.1444,0;0,3.5104,0;.5,3.0104,0;-2.2321,8.0104,0;-3.2321,8.0104,0;-1.366,5.5104,0;-2.366,5.5104,0;-2,2.5104,0;-2,3.5104,0;-1,2.5104,0;-2.299,4.2604,0;
Duplicates	DB11696_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11696_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11696_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11696_s0.sdf