CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194338 (2536946)

Formula C₁₉H₁₄N₄O₄

MW 362.34

InChIKey VXHNMSXLQRBXKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.4011

PSA 113.4

MR 100.084

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.03377

PM7_Total_Energy_ev -4444.16756

PM7_Electronic_Energy_ev -32193.70589

PM7_Dipole_Debye 4.06919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 363.68

PM7_COSMO_Volue_cubic_ang 396.91

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 3.4617843771272976

OPENEYE_Name 3-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-1-(1-hydroxypyrazol-4-yl)quinoxalin-2-one

SMILES c1ccc2c(c1)nc(c(=O)n2c3cnn(c3)O)C=Cc4ccc(c(c4)O)O

Canonical_SMILES On1ncc(c1)n1c(=O)c(/C=C/c2ccc(c(c2)O)O)nc2c1cccc2

InChI 1/C19H14N4O4/c24-17-8-6-12(9-18(17)25)5-7-15-19(26)23(13-10-20-22(27)11-13)16-4-2-1-3-14(16)21-15/h1-11,24-25,27H

InChI_3D 1S/C19H14N4O4/c24-17-8-6-12(9-18(17)25)5-7-15-19(26)23(13-10-20-22(27)11-13)16-4-2-1-3-14(16)21-15/h1-11,24-25,27H/b7-5+

AuxInfo 1/0/N:1,2,4,5,18,3,19,6,7,8,9,10,13,11,16,12,14,15,17,20,21,22,23,25,26,24,27/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;s3d7;d4;d5s11;s8d9;s6;s7d14;;s16;s10;s16w18;d8;s11d16;s9s20;s12s13s17;d17;s14;s15;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s25;s26;s27;/rC:;0,1.0057,0;6.9397,.0006,0;.8679,-.4978,0;.8679,1.5135,0;7.8078,-.4958,0;6.0742,-1.5033,0;1.7888,3.099,0;3.4064,3.1043,0;6.0728,-.4981,0;1.7371,0,0;1.7358,1.0057,0;2.5985,2.5124,0;7.8092,-1.501,0;6.9423,-2.0098,0;3.4748,.0022,0;3.4735,1.0079,0;5.2069,.002,0;4.3408,-.4979,0;2.0908,4.0527,0;2.6038,-.4989,0;3.0954,4.0563,0;2.6012,1.5124,0;4.3394,1.5081,0;8.6773,-1.9973,0;6.9437,-3.0098,0;3.6811,4.8669,0;-.4327,-.2506,0;-.4337,1.2544,0;6.939,.5006,0;.8677,-.9978,0;.8679,2.0135,0;8.2401,-.2446,0;5.6407,-1.7526,0;1.3139,2.9424,0;3.8824,2.9511,0;5.2069,.502,0;4.3407,-.9979,0;9.1093,-1.7454,0;7.377,-3.2593,0;3.4766,5.3231,0;

Duplicates CHEMBL5194338

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194338.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194338.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194338.sdf

Formula	C₁₉H₁₄N₄O₄
MW	362.34
InChIKey	VXHNMSXLQRBXKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.4011
PSA	113.4
MR	100.084
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.03377
PM7_Total_Energy_ev	-4444.16756
PM7_Electronic_Energy_ev	-32193.70589
PM7_Dipole_Debye	4.06919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	363.68
PM7_COSMO_Volue_cubic_ang	396.91
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	3.4617843771272976
OPENEYE_Name	3-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-1-(1-hydroxypyrazol-4-yl)quinoxalin-2-one
SMILES	c1ccc2c(c1)nc(c(=O)n2c3cnn(c3)O)C=Cc4ccc(c(c4)O)O
Canonical_SMILES	On1ncc(c1)n1c(=O)c(/C=C/c2ccc(c(c2)O)O)nc2c1cccc2
InChI	1/C19H14N4O4/c24-17-8-6-12(9-18(17)25)5-7-15-19(26)23(13-10-20-22(27)11-13)16-4-2-1-3-14(16)21-15/h1-11,24-25,27H
InChI_3D	1S/C19H14N4O4/c24-17-8-6-12(9-18(17)25)5-7-15-19(26)23(13-10-20-22(27)11-13)16-4-2-1-3-14(16)21-15/h1-11,24-25,27H/b7-5+
AuxInfo	1/0/N:1,2,4,5,18,3,19,6,7,8,9,10,13,11,16,12,14,15,17,20,21,22,23,25,26,24,27/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;s3d7;d4;d5s11;s8d9;s6;s7d14;;s16;s10;s16w18;d8;s11d16;s9s20;s12s13s17;d17;s14;s15;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s25;s26;s27;/rC:;0,1.0057,0;6.9397,.0006,0;.8679,-.4978,0;.8679,1.5135,0;7.8078,-.4958,0;6.0742,-1.5033,0;1.7888,3.099,0;3.4064,3.1043,0;6.0728,-.4981,0;1.7371,0,0;1.7358,1.0057,0;2.5985,2.5124,0;7.8092,-1.501,0;6.9423,-2.0098,0;3.4748,.0022,0;3.4735,1.0079,0;5.2069,.002,0;4.3408,-.4979,0;2.0908,4.0527,0;2.6038,-.4989,0;3.0954,4.0563,0;2.6012,1.5124,0;4.3394,1.5081,0;8.6773,-1.9973,0;6.9437,-3.0098,0;3.6811,4.8669,0;-.4327,-.2506,0;-.4337,1.2544,0;6.939,.5006,0;.8677,-.9978,0;.8679,2.0135,0;8.2401,-.2446,0;5.6407,-1.7526,0;1.3139,2.9424,0;3.8824,2.9511,0;5.2069,.502,0;4.3407,-.9979,0;9.1093,-1.7454,0;7.377,-3.2593,0;3.4766,5.3231,0;
Duplicates	CHEMBL5194338
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194338.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194338.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194338.sdf