CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106590 (6963)

Formula C₁₃H₈Cl₂O₂

MW 267.11

InChIKey IFTKERBYCONAST-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.3586

PSA 37.3

MR 68.8573

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.50927

PM7_Total_Energy_ev -2829.22769

PM7_Electronic_Energy_ev -15992.41661

PM7_Dipole_Debye 1.21611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.083

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 268.93

PM7_COSMO_Volue_cubic_ang 284.66

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 10.083

PM7_Energy_Gap_ev 8.761

PM7_Global_Hardness_ev 4.3805

PM7_Global_Softness_ev 0.2282844424152494

PM7_Chemical_Potential_ev -5.7025

PM7_Electronigativity_ev 5.7025

PM7_Back_Donation_Energy_ev -1.095125

PM7_Electrophilicity_ev 3.711734533729026

OPENEYE_Name 4-(3,5-dichlorophenyl)benzoic acid

SMILES c1cc(ccc1c2cc(cc(c2)Cl)Cl)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cc(Cl)cc(c1)Cl

InChI 1/C13H8Cl2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)/f/h16H

InChI_3D 1S/C13H8Cl2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13,16,17,14,15/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17)/F:1,2,3,4,5,6,7,8,10,9,11,12,13,16,17,15,14/E:(1,2)(3,4)(5,6)(11,12)(14,15)/rA:25nCCCCCCCCCCCCCOOClClHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s5d7;d6s7;s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;;0,-1,0;0,2.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;-.0021,-3.5052,0;-.866,4.0104,0;

Duplicates CHEMBL106590

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106590.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106590.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106590.sdf

Formula	C₁₃H₈Cl₂O₂
MW	267.11
InChIKey	IFTKERBYCONAST-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.3586
PSA	37.3
MR	68.8573
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.50927
PM7_Total_Energy_ev	-2829.22769
PM7_Electronic_Energy_ev	-15992.41661
PM7_Dipole_Debye	1.21611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.083
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	268.93
PM7_COSMO_Volue_cubic_ang	284.66
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	10.083
PM7_Energy_Gap_ev	8.761
PM7_Global_Hardness_ev	4.3805
PM7_Global_Softness_ev	0.2282844424152494
PM7_Chemical_Potential_ev	-5.7025
PM7_Electronigativity_ev	5.7025
PM7_Back_Donation_Energy_ev	-1.095125
PM7_Electrophilicity_ev	3.711734533729026
OPENEYE_Name	4-(3,5-dichlorophenyl)benzoic acid
SMILES	c1cc(ccc1c2cc(cc(c2)Cl)Cl)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cc(Cl)cc(c1)Cl
InChI	1/C13H8Cl2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)/f/h16H
InChI_3D	1S/C13H8Cl2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13,16,17,14,15/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17)/F:1,2,3,4,5,6,7,8,10,9,11,12,13,16,17,15,14/E:(1,2)(3,4)(5,6)(11,12)(14,15)/rA:25nCCCCCCCCCCCCCOOClClHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s5d7;d6s7;s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;;0,-1,0;0,2.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;-.0021,-3.5052,0;-.866,4.0104,0;
Duplicates	CHEMBL106590
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106590.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106590.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106590.sdf