CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11410_t1 (9168)

Formula C₁₅H₁₃N₃O₂S

MW 299.35

InChIKey HDDSHPAODJUKPD-JLGFQASFNA-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 13.7301

PM7_Total_Energy_ev -3342.70432

PM7_Electronic_Energy_ev -22086.84526

PM7_Dipole_Debye 6.37525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 314.06

PM7_COSMO_Volue_cubic_ang 337

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 2.6902086606567934

OPENEYE_Name methyl ~{N}-(6-phenylsulfanyl-1~{H}-benzimidazol-2-yl)carbamate

SMILES c1ccc(cc1)Sc2ccc3c(c2)[nH]c(n3)NC(=O)OC

Canonical_SMILES COC(=O)Nc1nc2c([nH]1)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/h17-18H

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;;;;s9s13;s10d13;s13s14;d14;s14s15;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s18;/rC:-.8784,5.2637,0;-.0095,4.7687,0;-1.7445,4.7636,0;.868,-.4979,0;-.0066,3.7635,0;-1.7415,3.7584,0;;.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;-.8726,3.2533,0;0,1.0058,0;3.2858,.5022,0;4.7857,1.3683,0;6.2858,.5024,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;4.2857,2.2343,0;5.7857,1.3684,0;-.8675,1.5033,0;-.8799,5.7637,0;.4224,5.0206,0;-2.1778,5.013,0;.8677,-.9979,0;.4279,3.516,0;-2.1746,3.5085,0;-.4327,-.2506,0;.868,2.0137,0;6.7188,.7524,0;5.8528,.2524,0;6.5358,.0694,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates DB11410_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11410_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11410_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11410_t1.sdf

Formula	C₁₅H₁₃N₃O₂S
MW	299.35
InChIKey	HDDSHPAODJUKPD-JLGFQASFNA-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	13.7301
PM7_Total_Energy_ev	-3342.70432
PM7_Electronic_Energy_ev	-22086.84526
PM7_Dipole_Debye	6.37525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	314.06
PM7_COSMO_Volue_cubic_ang	337
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	2.6902086606567934
OPENEYE_Name	methyl ~{N}-(6-phenylsulfanyl-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1ccc(cc1)Sc2ccc3c(c2)[nH]c(n3)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1nc2c([nH]1)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/h17-18H
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;;;;s9s13;s10d13;s13s14;d14;s14s15;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s18;/rC:-.8784,5.2637,0;-.0095,4.7687,0;-1.7445,4.7636,0;.868,-.4979,0;-.0066,3.7635,0;-1.7415,3.7584,0;;.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;-.8726,3.2533,0;0,1.0058,0;3.2858,.5022,0;4.7857,1.3683,0;6.2858,.5024,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;4.2857,2.2343,0;5.7857,1.3684,0;-.8675,1.5033,0;-.8799,5.7637,0;.4224,5.0206,0;-2.1778,5.013,0;.8677,-.9979,0;.4279,3.516,0;-2.1746,3.5085,0;-.4327,-.2506,0;.868,2.0137,0;6.7188,.7524,0;5.8528,.2524,0;6.5358,.0694,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	DB11410_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11410_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11410_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11410_t1.sdf