CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196389_t0 (2539178)

Formula C₁₅H₁₃N₃O

MW 251.29

InChIKey PGRKNFFZXVPHCQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

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 3.71

logP 2.0316

PSA 45.56

MR 80.736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.14785

PM7_Total_Energy_ev -2870.21751

PM7_Electronic_Energy_ev -18869.84952

PM7_Dipole_Debye 4.58269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 281.18

PM7_COSMO_Volue_cubic_ang 298.58

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 3.0013730750124195

OPENEYE_Name 5-(m-tolyl)-2-(2-pyridyl)-4~{H}-pyrazol-3-one

SMILES c1ccnc(c1)N2C(=O)CC(=N2)c3cccc(c3)C

Canonical_SMILES Cc1cccc(c1)C1=NN(C(=O)C1)c1ccccn1

InChI 1/C15H13N3O/c1-11-5-4-6-12(9-11)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-9H,10H2,1H3

InChI_3D 1S/C15H13N3O/c1-11-5-4-6-12(9-11)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-9H,10H2,1H3

AuxInfo 1/0/N:15,1,3,2,5,4,6,8,7,14,10,9,12,11,13,16,17,18,19/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;s9;;s12s13;s10;d8s11;d12;s11s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s15;/rC:;5.7153,1.2054,0;-.8675,.4975,0;4.7214,1.3154,0;6.3083,2.0171,0;.8675,.4975,0;4.9073,3.0405,0;-.8675,1.5027,0;4.3143,2.2288,0;5.9072,2.9387,0;.8675,1.5027,0;3.3199,2.3345,0;1.8436,2.9958,0;2.8236,3.2025,0;6.4971,3.7462,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;0,-.5,0;5.9168,.7478,0;-1.3001,.2469,0;4.4264,.9116,0;6.8052,1.962,0;1.3001,.2469,0;4.7037,3.4972,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;6.9009,3.4513,0;6.0934,4.0412,0;6.7921,4.15,0;

Duplicates CHEMBL5196389_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196389_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196389_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196389_t0.sdf

Formula	C₁₅H₁₃N₃O
MW	251.29
InChIKey	PGRKNFFZXVPHCQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
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	3.71
logP	2.0316
PSA	45.56
MR	80.736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.14785
PM7_Total_Energy_ev	-2870.21751
PM7_Electronic_Energy_ev	-18869.84952
PM7_Dipole_Debye	4.58269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	281.18
PM7_COSMO_Volue_cubic_ang	298.58
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	3.0013730750124195
OPENEYE_Name	5-(m-tolyl)-2-(2-pyridyl)-4~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)N2C(=O)CC(=N2)c3cccc(c3)C
Canonical_SMILES	Cc1cccc(c1)C1=NN(C(=O)C1)c1ccccn1
InChI	1/C15H13N3O/c1-11-5-4-6-12(9-11)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-9H,10H2,1H3
InChI_3D	1S/C15H13N3O/c1-11-5-4-6-12(9-11)13-10-15(19)18(17-13)14-7-2-3-8-16-14/h2-9H,10H2,1H3
AuxInfo	1/0/N:15,1,3,2,5,4,6,8,7,14,10,9,12,11,13,16,17,18,19/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;s9;;s12s13;s10;d8s11;d12;s11s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s15;/rC:;5.7153,1.2054,0;-.8675,.4975,0;4.7214,1.3154,0;6.3083,2.0171,0;.8675,.4975,0;4.9073,3.0405,0;-.8675,1.5027,0;4.3143,2.2288,0;5.9072,2.9387,0;.8675,1.5027,0;3.3199,2.3345,0;1.8436,2.9958,0;2.8236,3.2025,0;6.4971,3.7462,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;0,-.5,0;5.9168,.7478,0;-1.3001,.2469,0;4.4264,.9116,0;6.8052,1.962,0;1.3001,.2469,0;4.7037,3.4972,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;6.9009,3.4513,0;6.0934,4.0412,0;6.7921,4.15,0;
Duplicates	CHEMBL5196389_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196389_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196389_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196389_t0.sdf