CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185402_t0 (2527184)

Formula C₁₅H₁₃N₃O

MW 251.29

InChIKey KYBHSZRHNIUMON-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 58.91129

PM7_Total_Energy_ev -2870.2316

PM7_Electronic_Energy_ev -18768.48101

PM7_Dipole_Debye 4.81537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 281.32

PM7_COSMO_Volue_cubic_ang 298.34

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -4.865

PM7_Electronigativity_ev 4.865

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 2.9438090796019902

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

SMILES c1ccnc(c1)N2C(=O)CC(=N2)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)C1=NN(C(=O)C1)c1ccccn1

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

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

AuxInfo 1/0/N:15,1,2,7,5,6,3,4,8,14,10,9,12,11,13,16,17,18,19/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;;s12s13;s10;d8s11;d12;s11s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s15;/rC:;-.8675,.4975,0;4.2305,4.2077,0;2.6489,4.9209,0;4.6437,5.124,0;3.0621,5.8372,0;.8675,.4975,0;-.8675,1.5027,0;3.2352,4.1108,0;4.0616,5.9434,0;.8675,1.5027,0;2.8241,3.1992,0;2.6492,1.591,0;3.3226,2.3323,0;4.4727,6.855,0;0,2.0104,0;1.844,2.9988,0;1.735,2.0001,0;2.854,.6122,0;0,-.5,0;-1.3001,.2469,0;4.5219,3.8013,0;2.1514,4.8703,0;5.1414,5.1724,0;2.7689,6.2423,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6558,1.9596,0;3.7278,2.6252,0;4.9285,6.6495,0;4.0169,7.0606,0;4.6782,7.3108,0;

Duplicates CHEMBL5185402_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185402_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185402_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185402_t0.sdf

Formula	C₁₅H₁₃N₃O
MW	251.29
InChIKey	KYBHSZRHNIUMON-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	58.91129
PM7_Total_Energy_ev	-2870.2316
PM7_Electronic_Energy_ev	-18768.48101
PM7_Dipole_Debye	4.81537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	281.32
PM7_COSMO_Volue_cubic_ang	298.34
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-4.865
PM7_Electronigativity_ev	4.865
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	2.9438090796019902
OPENEYE_Name	5-(p-tolyl)-2-(2-pyridyl)-4~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)N2C(=O)CC(=N2)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)C1=NN(C(=O)C1)c1ccccn1
InChI	1/C15H13N3O/c1-11-5-7-12(8-6-11)13-10-15(19)18(17-13)14-4-2-3-9-16-14/h2-9H,10H2,1H3
InChI_3D	1S/C15H13N3O/c1-11-5-7-12(8-6-11)13-10-15(19)18(17-13)14-4-2-3-9-16-14/h2-9H,10H2,1H3
AuxInfo	1/0/N:15,1,2,7,5,6,3,4,8,14,10,9,12,11,13,16,17,18,19/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;;s12s13;s10;d8s11;d12;s11s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s15;/rC:;-.8675,.4975,0;4.2305,4.2077,0;2.6489,4.9209,0;4.6437,5.124,0;3.0621,5.8372,0;.8675,.4975,0;-.8675,1.5027,0;3.2352,4.1108,0;4.0616,5.9434,0;.8675,1.5027,0;2.8241,3.1992,0;2.6492,1.591,0;3.3226,2.3323,0;4.4727,6.855,0;0,2.0104,0;1.844,2.9988,0;1.735,2.0001,0;2.854,.6122,0;0,-.5,0;-1.3001,.2469,0;4.5219,3.8013,0;2.1514,4.8703,0;5.1414,5.1724,0;2.7689,6.2423,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6558,1.9596,0;3.7278,2.6252,0;4.9285,6.6495,0;4.0169,7.0606,0;4.6782,7.3108,0;
Duplicates	CHEMBL5185402_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185402_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185402_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185402_t0.sdf