CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100633 (670)

Formula C₁₃H₈Cl₃NO₂

MW 316.57

InChIKey RSJBLPJKXGNMFW-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.6777

PSA 49.33

MR 77.7092

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.92853

PM7_Total_Energy_ev -3282.35241

PM7_Electronic_Energy_ev -19745.77777

PM7_Dipole_Debye 2.4789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev -1.39

PM7_COSMO_Area_square_ang 297.27

PM7_COSMO_Volue_cubic_ang 319.36

PM7_Electron_Affinity_ev 1.39

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.457

PM7_Electronigativity_ev 5.457

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.6610338087042047

OPENEYE_Name 5-chloro-~{N}-(3,4-dichlorophenyl)-2-hydroxy-benzamide

SMILES c1cc(c(cc1NC(=O)c2cc(ccc2O)Cl)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)C(=O)Nc1ccc(c(c1)Cl)Cl)O

InChI 1/C13H8Cl3NO2/c14-7-1-4-12(18)9(5-7)13(19)17-8-2-3-10(15)11(16)6-8/h1-6,18H,(H,17,19)/f/h17H

InChI_3D 1S/C13H8Cl3NO2/c14-7-1-4-12(18)9(5-7)13(19)17-8-2-3-10(15)11(16)6-8/h1-6,18H,(H,17,19)

AuxInfo 1/1/N:4,1,3,2,5,6,10,8,7,11,12,9,13,17,18,19,14,16,15/F:m/rA:27nCCCCCCCCCCCCCNOOClClClHHHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s4d5;s3;s6d11;s7;s8s13;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s16;/rC:;5.1998,-.0063,0;-.8675,.4975,0;5.1998,-1.0115,0;3.4648,-1.0115,0;.8675,1.5027,0;3.4648,-.0063,0;.8675,.4975,0;4.3323,.4912,0;4.3323,-1.5192,0;-.8675,1.5027,0;0,2.0104,0;2.5995,.495,0;1.7328,-.0038,0;2.601,1.495,0;4.3323,1.4912,0;4.3323,-2.5192,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;5.6325,.2444,0;-1.3001,.2469,0;5.6336,-1.2602,0;3.0311,-1.2602,0;1.3012,1.7514,0;1.7321,-.5038,0;3.8993,1.7412,0;

Duplicates CHEMBL100633

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100633.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100633.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100633.sdf

Formula	C₁₃H₈Cl₃NO₂
MW	316.57
InChIKey	RSJBLPJKXGNMFW-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.6777
PSA	49.33
MR	77.7092
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.92853
PM7_Total_Energy_ev	-3282.35241
PM7_Electronic_Energy_ev	-19745.77777
PM7_Dipole_Debye	2.4789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	-1.39
PM7_COSMO_Area_square_ang	297.27
PM7_COSMO_Volue_cubic_ang	319.36
PM7_Electron_Affinity_ev	1.39
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.457
PM7_Electronigativity_ev	5.457
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.6610338087042047
OPENEYE_Name	5-chloro-~{N}-(3,4-dichlorophenyl)-2-hydroxy-benzamide
SMILES	c1cc(c(cc1NC(=O)c2cc(ccc2O)Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)C(=O)Nc1ccc(c(c1)Cl)Cl)O
InChI	1/C13H8Cl3NO2/c14-7-1-4-12(18)9(5-7)13(19)17-8-2-3-10(15)11(16)6-8/h1-6,18H,(H,17,19)/f/h17H
InChI_3D	1S/C13H8Cl3NO2/c14-7-1-4-12(18)9(5-7)13(19)17-8-2-3-10(15)11(16)6-8/h1-6,18H,(H,17,19)
AuxInfo	1/1/N:4,1,3,2,5,6,10,8,7,11,12,9,13,17,18,19,14,16,15/F:m/rA:27nCCCCCCCCCCCCCNOOClClClHHHHHHHH/rB:;d1;d2;;;s5;s1d6;s2d7;s4d5;s3;s6d11;s7;s8s13;d13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s16;/rC:;5.1998,-.0063,0;-.8675,.4975,0;5.1998,-1.0115,0;3.4648,-1.0115,0;.8675,1.5027,0;3.4648,-.0063,0;.8675,.4975,0;4.3323,.4912,0;4.3323,-1.5192,0;-.8675,1.5027,0;0,2.0104,0;2.5995,.495,0;1.7328,-.0038,0;2.601,1.495,0;4.3323,1.4912,0;4.3323,-2.5192,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;5.6325,.2444,0;-1.3001,.2469,0;5.6336,-1.2602,0;3.0311,-1.2602,0;1.3012,1.7514,0;1.7321,-.5038,0;3.8993,1.7412,0;
Duplicates	CHEMBL100633
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100633.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100633.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100633.sdf