CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190939 (2533202)

Formula C₁₅H₁₁N₃O

MW 249.27

InChIKey YKUZPPLSIAFQNK-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.4885

PSA 58.64

MR 75.5287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.18205

PM7_Total_Energy_ev -2843.62372

PM7_Electronic_Energy_ev -17916.42359

PM7_Dipole_Debye 3.43404

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.396

PM7_COSMO_Area_square_ang 278.15

PM7_COSMO_Volue_cubic_ang 291.56

PM7_Electron_Affinity_ev 1.396

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -5.2475

PM7_Electronigativity_ev 5.2475

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 3.5747444177593146

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

SMILES c1ccc2c(c1)nc(c(=O)[nH]2)C=Cc3ccccn3

Canonical_SMILES O=c1[nH]c2ccccc2nc1/C=C/c1ccccn1

InChI 1/C15H11N3O/c19-15-14(9-8-11-5-3-4-10-16-11)17-12-6-1-2-7-13(12)18-15/h1-10H,(H,18,19)/f/h18H

InChI_3D 1S/C15H11N3O/c19-15-14(9-8-11-5-3-4-10-16-11)17-12-6-1-2-7-13(12)18-15/h1-10H,(H,18,19)/b9-8+

AuxInfo 1/1/N:1,2,3,4,7,5,6,14,15,8,11,9,10,12,13,16,17,18,19/F:m/rA:30nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;s12;s11;s12w14;d8s11;s9d12;s10s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;/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;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;2.5999,2.0124,0;

Duplicates CHEMBL5190939

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190939.sdf

Formula	C₁₅H₁₁N₃O
MW	249.27
InChIKey	YKUZPPLSIAFQNK-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.4885
PSA	58.64
MR	75.5287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.18205
PM7_Total_Energy_ev	-2843.62372
PM7_Electronic_Energy_ev	-17916.42359
PM7_Dipole_Debye	3.43404
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.396
PM7_COSMO_Area_square_ang	278.15
PM7_COSMO_Volue_cubic_ang	291.56
PM7_Electron_Affinity_ev	1.396
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-5.2475
PM7_Electronigativity_ev	5.2475
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	3.5747444177593146
OPENEYE_Name	3-[(~{E})-2-(2-pyridyl)vinyl]-1~{H}-quinoxalin-2-one
SMILES	c1ccc2c(c1)nc(c(=O)[nH]2)C=Cc3ccccn3
Canonical_SMILES	O=c1[nH]c2ccccc2nc1/C=C/c1ccccn1
InChI	1/C15H11N3O/c19-15-14(9-8-11-5-3-4-10-16-11)17-12-6-1-2-7-13(12)18-15/h1-10H,(H,18,19)/f/h18H
InChI_3D	1S/C15H11N3O/c19-15-14(9-8-11-5-3-4-10-16-11)17-12-6-1-2-7-13(12)18-15/h1-10H,(H,18,19)/b9-8+
AuxInfo	1/1/N:1,2,3,4,7,5,6,14,15,8,11,9,10,12,13,16,17,18,19/F:m/rA:30nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;s12;s11;s12w14;d8s11;s9d12;s10s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;/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;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;2.5999,2.0124,0;
Duplicates	CHEMBL5190939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190939.sdf