CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11410_t0 (9167)

Formula C₁₅H₁₃N₃O₂S

MW 299.35

InChIKey HDDSHPAODJUKPD-CUNFQGHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.9654

PSA 92.31

MR 82.4454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.83354

PM7_Total_Energy_ev -3343.14728

PM7_Electronic_Energy_ev -22156.38224

PM7_Dipole_Debye 4.48681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 312.41

PM7_COSMO_Volue_cubic_ang 335.17

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.4995

PM7_Electronigativity_ev 4.4995

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 2.587945832800716

OPENEYE_Name methyl ~{N}-(5-phenylsulfanyl-1~{H}-benzimidazol-2-yl)carbamate

SMILES c1ccc(cc1)Sc2ccc3c(c2)nc([nH]3)NC(=O)OC

Canonical_SMILES COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1

InChI 1/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)/f/h16,18H

InChI_3D 1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)

AuxInfo 1/1/N:15,1,2,3,5,6,7,4,8,11,12,10,9,13,14,17,16,18,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d9;d5s6;s7d8;;;;s9d13;s10s13;s13s14;d14;s14s15;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s17;s18;/rC:-4.1246,.3686,0;-3.2607,.8724,0;-4.1261,-.6314,0;.868,.5079,0;-2.3894,.371,0;-3.2548,-1.1328,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;-2.3821,-.6341,0;0,-1.0058,0;3.2858,-.5036,0;4.7859,-1.3695,0;4.786,-3.1016,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-.8653,-1.507,0;-4.5579,.618,0;-3.2621,1.3724,0;-4.5591,-.8814,0;.868,1.0079,0;-1.9575,.6229,0;-3.2556,-1.6328,0;-.4337,.2487,0;.8677,-2.0037,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;2.8483,.7865,0;4.5358,-.0705,0;

Duplicates DB11410_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11410_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11410_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11410_t0.sdf

Formula	C₁₅H₁₃N₃O₂S
MW	299.35
InChIKey	HDDSHPAODJUKPD-CUNFQGHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.9654
PSA	92.31
MR	82.4454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.83354
PM7_Total_Energy_ev	-3343.14728
PM7_Electronic_Energy_ev	-22156.38224
PM7_Dipole_Debye	4.48681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	312.41
PM7_COSMO_Volue_cubic_ang	335.17
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.4995
PM7_Electronigativity_ev	4.4995
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	2.587945832800716
OPENEYE_Name	methyl ~{N}-(5-phenylsulfanyl-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1ccc(cc1)Sc2ccc3c(c2)nc([nH]3)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1
InChI	1/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)/f/h16,18H
InChI_3D	1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
AuxInfo	1/1/N:15,1,2,3,5,6,7,4,8,11,12,10,9,13,14,17,16,18,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d9;d5s6;s7d8;;;;s9d13;s10s13;s13s14;d14;s14s15;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s17;s18;/rC:-4.1246,.3686,0;-3.2607,.8724,0;-4.1261,-.6314,0;.868,.5079,0;-2.3894,.371,0;-3.2548,-1.1328,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;-2.3821,-.6341,0;0,-1.0058,0;3.2858,-.5036,0;4.7859,-1.3695,0;4.786,-3.1016,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;5.7859,-1.3695,0;4.2859,-2.2356,0;-.8653,-1.507,0;-4.5579,.618,0;-3.2621,1.3724,0;-4.5591,-.8814,0;.868,1.0079,0;-1.9575,.6229,0;-3.2556,-1.6328,0;-.4337,.2487,0;.8677,-2.0037,0;5.2189,-2.8516,0;4.353,-3.3516,0;5.036,-3.5346,0;2.8483,.7865,0;4.5358,-.0705,0;
Duplicates	DB11410_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11410_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11410_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11410_t0.sdf