CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191499_t1 (2533832)

Formula C₁₇H₁₂N₄O₂

MW 304.31

InChIKey KWDUJJNATVAXPO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 2.0691

PSA 83.54

MR 87.7474

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.90406

PM7_Total_Energy_ev -3583.06475

PM7_Electronic_Energy_ev -25131.81993

PM7_Dipole_Debye 5.99855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev -1.277

PM7_COSMO_Area_square_ang 312.56

PM7_COSMO_Volue_cubic_ang 340.87

PM7_Electron_Affinity_ev 1.277

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 3.3056760055478502

OPENEYE_Name 3-(3-oxo-5-phenyl-1~{H}-pyrazol-2-yl)-1~{H}-quinoxalin-2-one

SMILES c1ccc(cc1)c2cc(=O)n([nH]2)c3c(=O)[nH]c4ccccc4n3

Canonical_SMILES O=c1cc([nH]n1c1nc2ccccc2[nH]c1=O)c1ccccc1

InChI 1/C17H12N4O2/c22-15-10-14(11-6-2-1-3-7-11)20-21(15)16-17(23)19-13-9-5-4-8-12(13)18-16/h1-10,20H,(H,19,23)/f/h19H

InChI_3D 1S/C17H12N4O2/c22-15-10-14(11-6-2-1-3-7-11)20-21(15)16-17(23)19-13-9-5-4-8-12(13)18-16/h1-10,20H,(H,19,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,17,10,11,12,13,16,14,15,18,20,19,21,23,22/E:(2,3)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;;s14;;d13s16;s11d14;s13;s12s15;s14s16s19;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s20;/rC:8.9213,-.5321,0;8.5146,-1.4457,0;8.3381,.2804,0;;0,1.0057,0;7.5146,-1.5479,0;7.3382,.1781,0;.8679,-.4978,0;.8679,1.5135,0;6.9213,-.7365,0;1.7371,0,0;1.7358,1.0057,0;5.9265,-.8382,0;3.4748,.0022,0;3.4735,1.0079,0;4.4471,-1.4926,0;5.4243,-1.7047,0;2.6038,-.4989,0;5.2593,-.0912,0;2.6012,1.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;3.7032,-2.1608,0;9.4187,-.4812,0;8.8079,-1.8506,0;8.5435,.7362,0;-.4327,-.2506,0;-.4337,1.2544,0;7.3113,-2.0047,0;7.0466,.5843,0;.8677,-.9978,0;.8679,2.0135,0;5.6263,-2.1621,0;5.3648,.3976,0;2.5999,2.0124,0;

Duplicates CHEMBL5191499_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191499_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191499_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191499_t1.sdf

Formula	C₁₇H₁₂N₄O₂
MW	304.31
InChIKey	KWDUJJNATVAXPO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	2.0691
PSA	83.54
MR	87.7474
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.90406
PM7_Total_Energy_ev	-3583.06475
PM7_Electronic_Energy_ev	-25131.81993
PM7_Dipole_Debye	5.99855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	-1.277
PM7_COSMO_Area_square_ang	312.56
PM7_COSMO_Volue_cubic_ang	340.87
PM7_Electron_Affinity_ev	1.277
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	3.3056760055478502
OPENEYE_Name	3-(3-oxo-5-phenyl-1~{H}-pyrazol-2-yl)-1~{H}-quinoxalin-2-one
SMILES	c1ccc(cc1)c2cc(=O)n([nH]2)c3c(=O)[nH]c4ccccc4n3
Canonical_SMILES	O=c1cc([nH]n1c1nc2ccccc2[nH]c1=O)c1ccccc1
InChI	1/C17H12N4O2/c22-15-10-14(11-6-2-1-3-7-11)20-21(15)16-17(23)19-13-9-5-4-8-12(13)18-16/h1-10,20H,(H,19,23)/f/h19H
InChI_3D	1S/C17H12N4O2/c22-15-10-14(11-6-2-1-3-7-11)20-21(15)16-17(23)19-13-9-5-4-8-12(13)18-16/h1-10,20H,(H,19,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,17,10,11,12,13,16,14,15,18,20,19,21,23,22/E:(2,3)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;;s14;;d13s16;s11d14;s13;s12s15;s14s16s19;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s20;/rC:8.9213,-.5321,0;8.5146,-1.4457,0;8.3381,.2804,0;;0,1.0057,0;7.5146,-1.5479,0;7.3382,.1781,0;.8679,-.4978,0;.8679,1.5135,0;6.9213,-.7365,0;1.7371,0,0;1.7358,1.0057,0;5.9265,-.8382,0;3.4748,.0022,0;3.4735,1.0079,0;4.4471,-1.4926,0;5.4243,-1.7047,0;2.6038,-.4989,0;5.2593,-.0912,0;2.6012,1.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;3.7032,-2.1608,0;9.4187,-.4812,0;8.8079,-1.8506,0;8.5435,.7362,0;-.4327,-.2506,0;-.4337,1.2544,0;7.3113,-2.0047,0;7.0466,.5843,0;.8677,-.9978,0;.8679,2.0135,0;5.6263,-2.1621,0;5.3648,.3976,0;2.5999,2.0124,0;
Duplicates	CHEMBL5191499_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191499_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191499_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191499_t1.sdf