CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16142 (12865)

Formula C₁₃H₁₃N₃O

MW 227.27

InChIKey QGMGHALXLXKCBD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 3.3387

PSA 81.14

MR 69.465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.09571

PM7_Total_Energy_ev -2626.11858

PM7_Electronic_Energy_ev -16377.31669

PM7_Dipole_Debye 5.82107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 260.18

PM7_COSMO_Volue_cubic_ang 274.14

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -4.2085

PM7_Electronigativity_ev 4.2085

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 2.1982713478962395

OPENEYE_Name 4-amino-~{N}-(2-aminophenyl)benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)N

Canonical_SMILES Nc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(H,16,17)/f/h16H

InChI_3D 1S/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(H,16,17)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,14,15,16,17/E:(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;s9;s10;s11;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;.0015,5.0079,0;-1.7335,5.0079,0;.8675,.4975,0;-.8675,1.5027,0;.0015,6.0131,0;-1.7335,6.0131,0;-.866,4.5104,0;-.866,6.5208,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,7.5208,0;1.735,2.0001,0;0,3.0104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;.4341,4.7573,0;-2.1662,4.7573,0;1.3001,.2469,0;-1.3012,1.7514,0;.4352,6.2618,0;-2.1673,6.2618,0;-.433,7.7708,0;-1.299,7.7708,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,3.2604,0;

Duplicates DB16142

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16142.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16142.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16142.sdf

Formula	C₁₃H₁₃N₃O
MW	227.27
InChIKey	QGMGHALXLXKCBD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	3.3387
PSA	81.14
MR	69.465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.09571
PM7_Total_Energy_ev	-2626.11858
PM7_Electronic_Energy_ev	-16377.31669
PM7_Dipole_Debye	5.82107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	260.18
PM7_COSMO_Volue_cubic_ang	274.14
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-4.2085
PM7_Electronigativity_ev	4.2085
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	2.1982713478962395
OPENEYE_Name	4-amino-~{N}-(2-aminophenyl)benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)N
Canonical_SMILES	Nc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(H,16,17)/f/h16H
InChI_3D	1S/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(H,16,17)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,14,15,16,17/E:(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;s9;s10;s11;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;.0015,5.0079,0;-1.7335,5.0079,0;.8675,.4975,0;-.8675,1.5027,0;.0015,6.0131,0;-1.7335,6.0131,0;-.866,4.5104,0;-.866,6.5208,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,7.5208,0;1.735,2.0001,0;0,3.0104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;.4341,4.7573,0;-2.1662,4.7573,0;1.3001,.2469,0;-1.3012,1.7514,0;.4352,6.2618,0;-2.1673,6.2618,0;-.433,7.7708,0;-1.299,7.7708,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,3.2604,0;
Duplicates	DB16142
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16142.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16142.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16142.sdf