CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194707_t1 (2537341)

Formula C₁₄H₉Cl₂N₃O

MW 306.15

InChIKey CWMYDWGUQCSAKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

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 3.88

logP 3.5344

PSA 50.68

MR 79.6407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.40389

PM7_Total_Energy_ev -3226.32059

PM7_Electronic_Energy_ev -20492.47915

PM7_Dipole_Debye 4.50062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -1.42

PM7_COSMO_Area_square_ang 300.09

PM7_COSMO_Volue_cubic_ang 321.86

PM7_Electron_Affinity_ev 1.42

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -5.2125

PM7_Electronigativity_ev 5.2125

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 3.5820904746209625

OPENEYE_Name 5-(3,4-dichlorophenyl)-2-(2-pyridyl)-1~{H}-pyrazol-3-one

SMILES c1ccnc(c1)n2c(=O)cc([nH]2)c3ccc(c(c3)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)c1[nH]n(c(=O)c1)c1ccccn1

InChI 1/C14H9Cl2N3O/c15-10-5-4-9(7-11(10)16)12-8-14(20)19(18-12)13-3-1-2-6-17-13/h1-8,18H

InChI_3D 1S/C14H9Cl2N3O/c15-10-5-4-9(7-11(10)16)12-8-14(20)19(18-12)13-3-1-2-6-17-13/h1-8,18H

AuxInfo 1/0/N:1,2,5,3,4,7,6,14,8,9,10,12,11,13,19,20,15,16,17,18/rA:29nCCCCCCCCCCCCCCNNNOClClHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d5;s8;;d12s13;d7s11;s12;s11s13s16;d13;s9;s10;s1;s2;s3;s4;s5;s6;s7;s14;s16;/rC:;-.8675,.4975,0;2.6559,4.9246,0;3.0638,5.8377,0;.8675,.4975,0;4.238,4.2122,0;-.8675,1.5027,0;3.2379,4.1114,0;4.064,5.9385,0;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;4.4719,6.8515,0;5.6511,5.2266,0;0,-.5,0;-1.3001,.2469,0;2.1584,4.8745,0;2.7711,6.243,0;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 CHEMBL5194707_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194707_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194707_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194707_t1.sdf

Formula	C₁₄H₉Cl₂N₃O
MW	306.15
InChIKey	CWMYDWGUQCSAKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
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	3.88
logP	3.5344
PSA	50.68
MR	79.6407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.40389
PM7_Total_Energy_ev	-3226.32059
PM7_Electronic_Energy_ev	-20492.47915
PM7_Dipole_Debye	4.50062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-1.42
PM7_COSMO_Area_square_ang	300.09
PM7_COSMO_Volue_cubic_ang	321.86
PM7_Electron_Affinity_ev	1.42
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-5.2125
PM7_Electronigativity_ev	5.2125
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	3.5820904746209625
OPENEYE_Name	5-(3,4-dichlorophenyl)-2-(2-pyridyl)-1~{H}-pyrazol-3-one
SMILES	c1ccnc(c1)n2c(=O)cc([nH]2)c3ccc(c(c3)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)c1[nH]n(c(=O)c1)c1ccccn1
InChI	1/C14H9Cl2N3O/c15-10-5-4-9(7-11(10)16)12-8-14(20)19(18-12)13-3-1-2-6-17-13/h1-8,18H
InChI_3D	1S/C14H9Cl2N3O/c15-10-5-4-9(7-11(10)16)12-8-14(20)19(18-12)13-3-1-2-6-17-13/h1-8,18H
AuxInfo	1/0/N:1,2,5,3,4,7,6,14,8,9,10,12,11,13,19,20,15,16,17,18/rA:29nCCCCCCCCCCCCCCNNNOClClHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d5;s8;;d12s13;d7s11;s12;s11s13s16;d13;s9;s10;s1;s2;s3;s4;s5;s6;s7;s14;s16;/rC:;-.8675,.4975,0;2.6559,4.9246,0;3.0638,5.8377,0;.8675,.4975,0;4.238,4.2122,0;-.8675,1.5027,0;3.2379,4.1114,0;4.064,5.9385,0;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;4.4719,6.8515,0;5.6511,5.2266,0;0,-.5,0;-1.3001,.2469,0;2.1584,4.8745,0;2.7711,6.243,0;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	CHEMBL5194707_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194707_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194707_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194707_t1.sdf