CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195841_t0 (2538576)

Formula C₁₄H₁₀ClN₃O

MW 271.71

InChIKey NPWRMCWUUORVQS-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 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 4.03

logP 2.3766

PSA 45.56

MR 80.78

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.25153

PM7_Total_Energy_ev -2973.58104

PM7_Electronic_Energy_ev -18821.3474

PM7_Dipole_Debye 2.38214

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 281.98

PM7_COSMO_Volue_cubic_ang 300.57

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -5.18

PM7_Electronigativity_ev 5.18

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 3.4016734279918865

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

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

Canonical_SMILES Clc1cccc(c1)C1=NN(C(=O)C1)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/h1-8H,9H2

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/h1-8H,9H2

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;;s12s13;d8s11;d12;s11s13s16;d13;s10;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;/rC:;5.8991,2.935,0;-.8675,.4975,0;4.9042,3.0363,0;6.3082,2.0168,0;.8675,.4975,0;4.7235,1.3106,0;-.8675,1.5027,0;4.3143,2.2288,0;5.7225,1.2,0;.8675,1.5027,0;3.3199,2.3345,0;1.8436,2.9958,0;2.8236,3.2025,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;6.1295,.2866,0;0,-.5,0;6.1923,3.34,0;-1.3001,.2469,0;4.7007,3.493,0;6.8057,1.9662,0;1.3001,.2469,0;4.4285,.9069,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;

Duplicates CHEMBL5195841_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195841_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195841_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195841_t0.sdf

Formula	C₁₄H₁₀ClN₃O
MW	271.71
InChIKey	NPWRMCWUUORVQS-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	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	4.03
logP	2.3766
PSA	45.56
MR	80.78
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.25153
PM7_Total_Energy_ev	-2973.58104
PM7_Electronic_Energy_ev	-18821.3474
PM7_Dipole_Debye	2.38214
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	281.98
PM7_COSMO_Volue_cubic_ang	300.57
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-5.18
PM7_Electronigativity_ev	5.18
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	3.4016734279918865
OPENEYE_Name	5-(3-chlorophenyl)-2-(2-pyridyl)-4~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)N2C(=O)CC(=N2)c3cccc(c3)Cl
Canonical_SMILES	Clc1cccc(c1)C1=NN(C(=O)C1)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/h1-8H,9H2
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/h1-8H,9H2
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;;s12s13;d8s11;d12;s11s13s16;d13;s10;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;/rC:;5.8991,2.935,0;-.8675,.4975,0;4.9042,3.0363,0;6.3082,2.0168,0;.8675,.4975,0;4.7235,1.3106,0;-.8675,1.5027,0;4.3143,2.2288,0;5.7225,1.2,0;.8675,1.5027,0;3.3199,2.3345,0;1.8436,2.9958,0;2.8236,3.2025,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;1.1023,3.667,0;6.1295,.2866,0;0,-.5,0;6.1923,3.34,0;-1.3001,.2469,0;4.7007,3.493,0;6.8057,1.9662,0;1.3001,.2469,0;4.4285,.9069,0;-1.3012,1.7514,0;2.6702,3.6784,0;3.281,3.4044,0;
Duplicates	CHEMBL5195841_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195841_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195841_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195841_t0.sdf