CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109568 (10291)

Formula C₁₆H₉Cl₃N₂O₂

MW 367.62

InChIKey VRLKQSJBCIHPFA-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.15118

PSA 73.12

MR 91.5245

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.66041

PM7_Total_Energy_ev -3849.38692

PM7_Electronic_Energy_ev -25276.3363

PM7_Dipole_Debye 4.14503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -1.578

PM7_COSMO_Area_square_ang 349.61

PM7_COSMO_Volue_cubic_ang 386.87

PM7_Electron_Affinity_ev 1.578

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -5.588

PM7_Electronigativity_ev 5.588

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 3.893484289276808

OPENEYE_Name (~{Z})-3-(4-chlorophenyl)-2-cyano-~{N}-(3,4-dichlorophenyl)-3-hydroxy-prop-2-enamide

SMILES C(#N)C(=C(c1ccc(cc1)Cl)O)C(=O)Nc2ccc(c(c2)Cl)Cl

Canonical_SMILES N#C/C(=C(c1ccc(cc1)Cl)/O)/C(=O)Nc1ccc(c(c1)Cl)Cl

InChI 1/C16H9Cl3N2O2/c17-10-3-1-9(2-4-10)15(22)12(8-20)16(23)21-11-5-6-13(18)14(19)7-11/h1-7,22H,(H,21,23)/f/h21H

InChI_3D 1S/C16H9Cl3N2O2/c17-10-3-1-9(2-4-10)15(22)12(8-20)16(23)21-11-5-6-13(18)14(19)7-11/h1-7,22H,(H,21,23)/b15-12-

AuxInfo 1/1/N:2,3,5,6,4,7,8,1,9,11,10,14,12,13,15,16,21,22,23,17,18,20,19/E:(1,2)(3,4)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNNOOClClClHHHHHHHHH/rB:;;;d2;s3;d4;;s2d3;s4d8;s5d6;s7;s8d12;s1;s9w14;s14;t1;s10s16;d16;s15;s11;s12;s13;s2;s3;s4;s5;s6;s7;s8;s18;s20;/rC:-1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8667,-4.5013,0;-.8675,1.5027,0;.8675,1.5027,0;-.8624,-5.5013,0;-2.6018,-4.5039,0;;-1.732,-4,0;0,2.0104,0;-1.7322,-6.0052,0;-2.6063,-5.509,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;-2.5981,-.5,0;-1.7321,-3,0;0,-3,0;.866,-1.5,0;0,3.0104,0;-1.7278,-7.0051,0;-3.4716,-6.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-4.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4286,-5.75,0;-3.0345,-4.2532,0;-2.1651,-2.75,0;.866,-2,0;

Duplicates CHEMBL109568

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109568.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109568.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109568.sdf

Formula	C₁₆H₉Cl₃N₂O₂
MW	367.62
InChIKey	VRLKQSJBCIHPFA-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.15118
PSA	73.12
MR	91.5245
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.66041
PM7_Total_Energy_ev	-3849.38692
PM7_Electronic_Energy_ev	-25276.3363
PM7_Dipole_Debye	4.14503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-1.578
PM7_COSMO_Area_square_ang	349.61
PM7_COSMO_Volue_cubic_ang	386.87
PM7_Electron_Affinity_ev	1.578
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-5.588
PM7_Electronigativity_ev	5.588
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	3.893484289276808
OPENEYE_Name	(~{Z})-3-(4-chlorophenyl)-2-cyano-~{N}-(3,4-dichlorophenyl)-3-hydroxy-prop-2-enamide
SMILES	C(#N)C(=C(c1ccc(cc1)Cl)O)C(=O)Nc2ccc(c(c2)Cl)Cl
Canonical_SMILES	N#C/C(=C(c1ccc(cc1)Cl)/O)/C(=O)Nc1ccc(c(c1)Cl)Cl
InChI	1/C16H9Cl3N2O2/c17-10-3-1-9(2-4-10)15(22)12(8-20)16(23)21-11-5-6-13(18)14(19)7-11/h1-7,22H,(H,21,23)/f/h21H
InChI_3D	1S/C16H9Cl3N2O2/c17-10-3-1-9(2-4-10)15(22)12(8-20)16(23)21-11-5-6-13(18)14(19)7-11/h1-7,22H,(H,21,23)/b15-12-
AuxInfo	1/1/N:2,3,5,6,4,7,8,1,9,11,10,14,12,13,15,16,21,22,23,17,18,20,19/E:(1,2)(3,4)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNNOOClClClHHHHHHHHH/rB:;;;d2;s3;d4;;s2d3;s4d8;s5d6;s7;s8d12;s1;s9w14;s14;t1;s10s16;d16;s15;s11;s12;s13;s2;s3;s4;s5;s6;s7;s8;s18;s20;/rC:-1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8667,-4.5013,0;-.8675,1.5027,0;.8675,1.5027,0;-.8624,-5.5013,0;-2.6018,-4.5039,0;;-1.732,-4,0;0,2.0104,0;-1.7322,-6.0052,0;-2.6063,-5.509,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;-2.5981,-.5,0;-1.7321,-3,0;0,-3,0;.866,-1.5,0;0,3.0104,0;-1.7278,-7.0051,0;-3.4716,-6.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-4.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4286,-5.75,0;-3.0345,-4.2532,0;-2.1651,-2.75,0;.866,-2,0;
Duplicates	CHEMBL109568
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109568.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109568.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109568.sdf