CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04010 (4305)

Formula C₁₅H₁₃N₃O₂

MW 267.29

InChIKey NVVWVYYHTKCIAE-QDYITYEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.0377

PSA 81

MR 76.1166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.91713

PM7_Total_Energy_ev -3166.30173

PM7_Electronic_Energy_ev -20952.09356

PM7_Dipole_Debye 8.97571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 287.68

PM7_COSMO_Volue_cubic_ang 308.38

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 3.3719716425239383

OPENEYE_Name 2-(3-methoxyphenyl)-1~{H}-benzimidazole-4-carboxamide

SMILES c1cc(cc(c1)OC)c2nc3c(cccc3[nH]2)C(=O)N

Canonical_SMILES COc1cccc(c1)c1nc2c([nH]1)cccc2C(=O)N

InChI 1/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)/f/h17H,16H2

InChI_3D 1S/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)

AuxInfo 1/1/N:15,1,2,3,6,4,5,7,8,12,9,11,10,14,13,18,17,16,19,20/F:m/rA:33nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3d7;s4;d9;d5s10;d6s7;s8;s9;;s10d13;s11s13;s14;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s17;s18;s18;/rC:5.7871,-1.3731,0;;4.7871,-1.3688,0;0,-1.0058,0;.868,.5079,0;6.291,-.5033,0;4.7896,.3663,0;4.2858,-.5035,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;5.7947,.3708,0;3.2858,-.5036,0;.8674,-2.5037,0;5.7972,2.1029,0;2.6938,-1.3184,0;2.6938,.311,0;1.7332,-3.0042,0;.0011,-3.0032,0;6.296,1.2361,0;6.0359,-1.8069,0;-.4337,.2487,0;4.5365,-1.8015,0;-.4327,-1.2564,0;.868,1.0079,0;6.791,-.5055,0;4.5389,.7989,0;5.3638,1.8535,0;6.2305,2.3523,0;5.5478,2.5362,0;2.8483,.7865,0;2.1663,-2.7544,0;1.7329,-3.5042,0;

Duplicates DB04010

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04010.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04010.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04010.sdf

Formula	C₁₅H₁₃N₃O₂
MW	267.29
InChIKey	NVVWVYYHTKCIAE-QDYITYEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.0377
PSA	81
MR	76.1166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.91713
PM7_Total_Energy_ev	-3166.30173
PM7_Electronic_Energy_ev	-20952.09356
PM7_Dipole_Debye	8.97571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	287.68
PM7_COSMO_Volue_cubic_ang	308.38
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	3.3719716425239383
OPENEYE_Name	2-(3-methoxyphenyl)-1~{H}-benzimidazole-4-carboxamide
SMILES	c1cc(cc(c1)OC)c2nc3c(cccc3[nH]2)C(=O)N
Canonical_SMILES	COc1cccc(c1)c1nc2c([nH]1)cccc2C(=O)N
InChI	1/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)/f/h17H,16H2
InChI_3D	1S/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)
AuxInfo	1/1/N:15,1,2,3,6,4,5,7,8,12,9,11,10,14,13,18,17,16,19,20/F:m/rA:33nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3d7;s4;d9;d5s10;d6s7;s8;s9;;s10d13;s11s13;s14;d14;s12s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s17;s18;s18;/rC:5.7871,-1.3731,0;;4.7871,-1.3688,0;0,-1.0058,0;.868,.5079,0;6.291,-.5033,0;4.7896,.3663,0;4.2858,-.5035,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;5.7947,.3708,0;3.2858,-.5036,0;.8674,-2.5037,0;5.7972,2.1029,0;2.6938,-1.3184,0;2.6938,.311,0;1.7332,-3.0042,0;.0011,-3.0032,0;6.296,1.2361,0;6.0359,-1.8069,0;-.4337,.2487,0;4.5365,-1.8015,0;-.4327,-1.2564,0;.868,1.0079,0;6.791,-.5055,0;4.5389,.7989,0;5.3638,1.8535,0;6.2305,2.3523,0;5.5478,2.5362,0;2.8483,.7865,0;2.1663,-2.7544,0;1.7329,-3.5042,0;
Duplicates	DB04010
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04010.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04010.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04010.sdf