CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103363_t1 (3470)

Formula C₁₆H₁₄N₄O₃

MW 310.31

InChIKey LAGLBTYJFXPVAY-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.0048

PSA 110.1

MR 87.9908

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.04433

PM7_Total_Energy_ev -3785.10263

PM7_Electronic_Energy_ev -26110.94921

PM7_Dipole_Debye 3.7009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 322.22

PM7_COSMO_Volue_cubic_ang 347.39

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.986674935400517

OPENEYE_Name methyl ~{N}-(8-amino-3-oxo-2-phenyl-4~{H}-quinoxalin-6-yl)carbamate

SMILES c1ccc(cc1)c2c(=O)[nH]c3cc(cc(c3n2)N)NC(=O)OC

Canonical_SMILES COC(=O)Nc1cc(N)c2c(c1)[nH]c(=O)c(n2)c1ccccc1

InChI 1/C16H14N4O3/c1-23-16(22)18-10-7-11(17)14-12(8-10)19-15(21)13(20-14)9-5-3-2-4-6-9/h2-8H,17H2,1H3,(H,18,22)(H,19,21)/f/h18-19H

InChI_3D 1S/C16H14N4O3/c1-23-16(22)18-10-7-11(17)14-12(8-10)19-15(21)13(20-14)9-5-3-2-4-6-9/h2-8H,17H2,1H3,(H,18,22)(H,19,21)

AuxInfo 1/1/N:16,1,2,3,4,5,7,6,8,11,12,9,13,10,14,15,19,20,18,17,22,21,23/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s6d7;s7d10;s8;s13;;;s10d13;s9s14;s12;s11s15;d15;d14;s15s16;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s18;s19;s19;s20;/rC:6.0817,-1.5033,0;5.2171,-2.0057,0;6.0847,-.5033,0;4.3466,-1.503,0;5.2143,-.0006,0;.8679,1.5135,0;;4.3408,-.4979,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;3.4735,1.0079,0;-.8704,2.5032,0;-1.7407,4.0007,0;2.6038,-.4989,0;2.6012,1.5124,0;.8676,-1.4978,0;-.8675,1.5032,0;-.0058,3.0057,0;4.3394,1.5081,0;-1.7378,3.0007,0;6.5147,-1.7534,0;5.2177,-2.5057,0;6.5181,-.254,0;3.9143,-1.7543,0;5.2158,.4994,0;.8679,2.0135,0;-.4327,-.2506,0;-2.2407,3.9992,0;-1.2407,4.0021,0;-1.7422,4.5007,0;2.5999,2.0124,0;1.3005,-1.7479,0;.4345,-1.7477,0;-1.2998,1.2519,0;

Duplicates CHEMBL103363_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103363_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103363_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103363_t1.sdf

Formula	C₁₆H₁₄N₄O₃
MW	310.31
InChIKey	LAGLBTYJFXPVAY-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.0048
PSA	110.1
MR	87.9908
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.04433
PM7_Total_Energy_ev	-3785.10263
PM7_Electronic_Energy_ev	-26110.94921
PM7_Dipole_Debye	3.7009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	322.22
PM7_COSMO_Volue_cubic_ang	347.39
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.986674935400517
OPENEYE_Name	methyl ~{N}-(8-amino-3-oxo-2-phenyl-4~{H}-quinoxalin-6-yl)carbamate
SMILES	c1ccc(cc1)c2c(=O)[nH]c3cc(cc(c3n2)N)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1cc(N)c2c(c1)[nH]c(=O)c(n2)c1ccccc1
InChI	1/C16H14N4O3/c1-23-16(22)18-10-7-11(17)14-12(8-10)19-15(21)13(20-14)9-5-3-2-4-6-9/h2-8H,17H2,1H3,(H,18,22)(H,19,21)/f/h18-19H
InChI_3D	1S/C16H14N4O3/c1-23-16(22)18-10-7-11(17)14-12(8-10)19-15(21)13(20-14)9-5-3-2-4-6-9/h2-8H,17H2,1H3,(H,18,22)(H,19,21)
AuxInfo	1/1/N:16,1,2,3,4,5,7,6,8,11,12,9,13,10,14,15,19,20,18,17,22,21,23/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s6d7;s7d10;s8;s13;;;s10d13;s9s14;s12;s11s15;d15;d14;s15s16;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s18;s19;s19;s20;/rC:6.0817,-1.5033,0;5.2171,-2.0057,0;6.0847,-.5033,0;4.3466,-1.503,0;5.2143,-.0006,0;.8679,1.5135,0;;4.3408,-.4979,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;3.4735,1.0079,0;-.8704,2.5032,0;-1.7407,4.0007,0;2.6038,-.4989,0;2.6012,1.5124,0;.8676,-1.4978,0;-.8675,1.5032,0;-.0058,3.0057,0;4.3394,1.5081,0;-1.7378,3.0007,0;6.5147,-1.7534,0;5.2177,-2.5057,0;6.5181,-.254,0;3.9143,-1.7543,0;5.2158,.4994,0;.8679,2.0135,0;-.4327,-.2506,0;-2.2407,3.9992,0;-1.2407,4.0021,0;-1.7422,4.5007,0;2.5999,2.0124,0;1.3005,-1.7479,0;.4345,-1.7477,0;-1.2998,1.2519,0;
Duplicates	CHEMBL103363_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103363_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103363_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103363_t1.sdf