CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197555 (2540431)

Formula C₁₆H₁₃N₃O

MW 263.3

InChIKey QRDWMCYHLUVDDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.4989

PSA 47.78

MR 80.43

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.68764

PM7_Total_Energy_ev -2993.32278

PM7_Electronic_Energy_ev -19859.35164

PM7_Dipole_Debye 3.29412

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 292.94

PM7_COSMO_Volue_cubic_ang 312.53

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 3.4397285714285712

OPENEYE_Name 1-methyl-3-[(~{E})-2-(2-pyridyl)vinyl]quinoxalin-2-one

SMILES c1ccc2c(c1)nc(c(=O)n2C)C=Cc3ccccn3

Canonical_SMILES O=c1c(/C=C/c2ccccn2)nc2c(n1C)cccc2

InChI 1/C16H13N3O/c1-19-15-8-3-2-7-13(15)18-14(16(19)20)10-9-12-6-4-5-11-17-12/h2-11H,1H3

InChI_3D 1S/C16H13N3O/c1-19-15-8-3-2-7-13(15)18-14(16(19)20)10-9-12-6-4-5-11-17-12/h2-11H,1H3/b10-9+

AuxInfo 1/0/N:16,1,2,3,4,7,5,6,14,15,8,11,9,12,10,13,17,18,19,20/rA:33nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;s12;s11;s12w14;;d8s11;s9d12;s10s13s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s16;/rC:;0,1.0057,0;7.8079,-.4931,0;7.8137,-1.4931,0;.8679,-.4978,0;.8679,1.5135,0;6.9419,.007,0;6.9446,-1.9982,0;1.7371,0,0;1.7358,1.0057,0;6.0728,-.4981,0;3.4748,.0022,0;3.4735,1.0079,0;5.2069,.002,0;4.3408,-.4979,0;2.5985,2.5124,0;6.0697,-1.5032,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;8.2402,-.2419,0;8.2478,-1.7413,0;.8677,-.9978,0;.8679,2.0135,0;6.9412,.507,0;6.9475,-2.4982,0;5.2069,.502,0;4.3407,-.9979,0;2.0985,2.5111,0;3.0985,2.5137,0;2.5972,3.0124,0;

Duplicates CHEMBL5197555

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197555.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197555.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197555.sdf

Formula	C₁₆H₁₃N₃O
MW	263.3
InChIKey	QRDWMCYHLUVDDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.4989
PSA	47.78
MR	80.43
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.68764
PM7_Total_Energy_ev	-2993.32278
PM7_Electronic_Energy_ev	-19859.35164
PM7_Dipole_Debye	3.29412
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	292.94
PM7_COSMO_Volue_cubic_ang	312.53
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	3.4397285714285712
OPENEYE_Name	1-methyl-3-[(~{E})-2-(2-pyridyl)vinyl]quinoxalin-2-one
SMILES	c1ccc2c(c1)nc(c(=O)n2C)C=Cc3ccccn3
Canonical_SMILES	O=c1c(/C=C/c2ccccn2)nc2c(n1C)cccc2
InChI	1/C16H13N3O/c1-19-15-8-3-2-7-13(15)18-14(16(19)20)10-9-12-6-4-5-11-17-12/h2-11H,1H3
InChI_3D	1S/C16H13N3O/c1-19-15-8-3-2-7-13(15)18-14(16(19)20)10-9-12-6-4-5-11-17-12/h2-11H,1H3/b10-9+
AuxInfo	1/0/N:16,1,2,3,4,7,5,6,14,15,8,11,9,12,10,13,17,18,19,20/rA:33nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;s12;s11;s12w14;;d8s11;s9d12;s10s13s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s16;/rC:;0,1.0057,0;7.8079,-.4931,0;7.8137,-1.4931,0;.8679,-.4978,0;.8679,1.5135,0;6.9419,.007,0;6.9446,-1.9982,0;1.7371,0,0;1.7358,1.0057,0;6.0728,-.4981,0;3.4748,.0022,0;3.4735,1.0079,0;5.2069,.002,0;4.3408,-.4979,0;2.5985,2.5124,0;6.0697,-1.5032,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;8.2402,-.2419,0;8.2478,-1.7413,0;.8677,-.9978,0;.8679,2.0135,0;6.9412,.507,0;6.9475,-2.4982,0;5.2069,.502,0;4.3407,-.9979,0;2.0985,2.5111,0;3.0985,2.5137,0;2.5972,3.0124,0;
Duplicates	CHEMBL5197555
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197555.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197555.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197555.sdf