CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191499_t0 (2533831)

Formula C₁₇H₁₂N₄O₂

MW 304.31

InChIKey VDZREVWSAZOGEB-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 1.5647

PSA 78.42

MR 93.8967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.62924

PM7_Total_Energy_ev -3583.47783

PM7_Electronic_Energy_ev -25096.89904

PM7_Dipole_Debye 1.43322

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 312.66

PM7_COSMO_Volue_cubic_ang 342.46

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 3.1657159947984397

OPENEYE_Name 3-(5-oxo-3-phenyl-4~{H}-pyrazol-1-yl)-1~{H}-quinoxalin-2-one

SMILES c1ccc(cc1)C2=NN(C(=O)C2)c3c(=O)[nH]c4ccccc4n3

Canonical_SMILES O=C1CC(=NN1c1nc2ccccc2[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/h1-9H,10H2,(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/h1-9H,10H2,(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;;s13s16;s11d14;d13;s12s15;s14s16s19;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s20;/rC:6.6553,-4.4483,0;5.6602,-4.3484,0;7.2441,-3.64,0;;0,1.0057,0;5.2498,-3.4308,0;6.8336,-2.7224,0;.8679,-.4978,0;.8679,1.5135,0;5.8345,-2.6131,0;1.7371,0,0;1.7358,1.0057,0;5.4262,-1.7003,0;3.4748,.0022,0;3.4735,1.0079,0;5.2562,-.0916,0;5.9273,-.835,0;2.6038,-.4989,0;4.4467,-1.4969,0;2.6012,1.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;5.464,.8866,0;6.8594,-4.9047,0;5.3676,-4.7538,0;7.7413,-3.6921,0;-.4327,-.2506,0;-.4337,1.2544,0;4.7523,-3.3808,0;7.128,-2.3182,0;.8677,-.9978,0;.8679,2.0135,0;6.2617,-.4632,0;6.3317,-1.129,0;2.5999,2.0124,0;

Duplicates CHEMBL5191499_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191499_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191499_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191499_t0.sdf

Formula	C₁₇H₁₂N₄O₂
MW	304.31
InChIKey	VDZREVWSAZOGEB-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	1.5647
PSA	78.42
MR	93.8967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.62924
PM7_Total_Energy_ev	-3583.47783
PM7_Electronic_Energy_ev	-25096.89904
PM7_Dipole_Debye	1.43322
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	312.66
PM7_COSMO_Volue_cubic_ang	342.46
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	3.1657159947984397
OPENEYE_Name	3-(5-oxo-3-phenyl-4~{H}-pyrazol-1-yl)-1~{H}-quinoxalin-2-one
SMILES	c1ccc(cc1)C2=NN(C(=O)C2)c3c(=O)[nH]c4ccccc4n3
Canonical_SMILES	O=C1CC(=NN1c1nc2ccccc2[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/h1-9H,10H2,(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/h1-9H,10H2,(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;;s13s16;s11d14;d13;s12s15;s14s16s19;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s20;/rC:6.6553,-4.4483,0;5.6602,-4.3484,0;7.2441,-3.64,0;;0,1.0057,0;5.2498,-3.4308,0;6.8336,-2.7224,0;.8679,-.4978,0;.8679,1.5135,0;5.8345,-2.6131,0;1.7371,0,0;1.7358,1.0057,0;5.4262,-1.7003,0;3.4748,.0022,0;3.4735,1.0079,0;5.2562,-.0916,0;5.9273,-.835,0;2.6038,-.4989,0;4.4467,-1.4969,0;2.6012,1.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;5.464,.8866,0;6.8594,-4.9047,0;5.3676,-4.7538,0;7.7413,-3.6921,0;-.4327,-.2506,0;-.4337,1.2544,0;4.7523,-3.3808,0;7.128,-2.3182,0;.8677,-.9978,0;.8679,2.0135,0;6.2617,-.4632,0;6.3317,-1.129,0;2.5999,2.0124,0;
Duplicates	CHEMBL5191499_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191499_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191499_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191499_t0.sdf