CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195841_t1 (2538577)

Formula C₁₄H₁₀ClN₃O

MW 271.71

InChIKey IAADITSJUYGYTM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 2.881

PSA 50.68

MR 74.6307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.51995

PM7_Total_Energy_ev -2972.91086

PM7_Electronic_Energy_ev -18819.00096

PM7_Dipole_Debye 5.25743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 282.83

PM7_COSMO_Volue_cubic_ang 301.02

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 3.259585158464313

OPENEYE_Name 5-(3-chlorophenyl)-2-(2-pyridyl)-1~{H}-pyrazol-3-one

SMILES c1ccnc(c1)n2c(=O)cc([nH]2)c3cccc(c3)Cl

Canonical_SMILES Clc1cccc(c1)c1cc(=O)n([nH]1)c1ccccn1

InChI 1/C14H10ClN3O/c15-11-5-3-4-10(8-11)12-9-14(19)18(17-12)13-6-1-2-7-16-13/h1-9,17H

InChI_3D 1S/C14H10ClN3O/c15-11-5-3-4-10(8-11)12-9-14(19)18(17-12)13-6-1-2-7-16-13/h1-9,17H

AuxInfo 1/0/N:1,3,2,4,5,6,8,7,14,9,10,12,11,13,19,15,16,17,18/rA:29nCCCCCCCCCCCCCCNNNOClHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;s9;;d12s13;d8s11;s12;s11s13s16;d13;s10;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;/rC:;3.0638,5.8377,0;-.8675,.4975,0;2.6559,4.9246,0;4.064,5.9385,0;.8675,.4975,0;4.238,4.2122,0;-.8675,1.5027,0;3.2379,4.1114,0;4.6561,5.1263,0;.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;3.3228,2.3306,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;2.8524,.6133,0;5.6511,5.2266,0;0,-.5,0;2.7711,6.243,0;-1.3001,.2469,0;2.1584,4.8745,0;4.2679,6.395,0;1.3001,.2469,0;4.529,3.8056,0;-1.3012,1.7514,0;3.8198,2.2755,0;1.4753,3.3355,0;

Duplicates CHEMBL5195841_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195841_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195841_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195841_t1.sdf

Formula	C₁₄H₁₀ClN₃O
MW	271.71
InChIKey	IAADITSJUYGYTM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	2.881
PSA	50.68
MR	74.6307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.51995
PM7_Total_Energy_ev	-2972.91086
PM7_Electronic_Energy_ev	-18819.00096
PM7_Dipole_Debye	5.25743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	282.83
PM7_COSMO_Volue_cubic_ang	301.02
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	3.259585158464313
OPENEYE_Name	5-(3-chlorophenyl)-2-(2-pyridyl)-1~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)n2c(=O)cc([nH]2)c3cccc(c3)Cl
Canonical_SMILES	Clc1cccc(c1)c1cc(=O)n([nH]1)c1ccccn1
InChI	1/C14H10ClN3O/c15-11-5-3-4-10(8-11)12-9-14(19)18(17-12)13-6-1-2-7-16-13/h1-9,17H
InChI_3D	1S/C14H10ClN3O/c15-11-5-3-4-10(8-11)12-9-14(19)18(17-12)13-6-1-2-7-16-13/h1-9,17H
AuxInfo	1/0/N:1,3,2,4,5,6,8,7,14,9,10,12,11,13,19,15,16,17,18/rA:29nCCCCCCCCCCCCCCNNNOClHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;s9;;d12s13;d8s11;s12;s11s13s16;d13;s10;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;/rC:;3.0638,5.8377,0;-.8675,.4975,0;2.6559,4.9246,0;4.064,5.9385,0;.8675,.4975,0;4.238,4.2122,0;-.8675,1.5027,0;3.2379,4.1114,0;4.6561,5.1263,0;.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;3.3228,2.3306,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;2.8524,.6133,0;5.6511,5.2266,0;0,-.5,0;2.7711,6.243,0;-1.3001,.2469,0;2.1584,4.8745,0;4.2679,6.395,0;1.3001,.2469,0;4.529,3.8056,0;-1.3012,1.7514,0;3.8198,2.2755,0;1.4753,3.3355,0;
Duplicates	CHEMBL5195841_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195841_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195841_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195841_t1.sdf