CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107085 (7527)

Formula C₁₃H₈Cl₂O₂

MW 267.11

InChIKey OZFFPJBMCGKDGO-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 -58.59089

PM7_Total_Energy_ev -2829.25903

PM7_Electronic_Energy_ev -16169.35619

PM7_Dipole_Debye 2.10365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 264.08

PM7_COSMO_Volue_cubic_ang 286.93

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 9.104

PM7_Global_Hardness_ev 4.552

PM7_Global_Softness_ev 0.21968365553602812

PM7_Chemical_Potential_ev -5.519

PM7_Electronigativity_ev 5.519

PM7_Back_Donation_Energy_ev -1.138

PM7_Electrophilicity_ev 3.3457118848857643

OPENEYE_Name 4-(2,4-dichlorophenyl)benzoic acid

SMILES c1cc(ccc1c2ccc(cc2Cl)Cl)C(=O)O

Canonical_SMILES Clc1ccc(c(c1)Cl)c1ccc(cc1)C(=O)O

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

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

AuxInfo 1/1/N:1,2,4,5,6,3,7,8,10,11,9,12,13,16,17,14,15/E:(1,2)(3,4)(16,17)/F:1,2,4,5,6,3,7,8,10,11,9,12,13,16,17,15,14/E:(1,2)(3,4)/rA:25nCCCCCCCCCCCCCOOClClHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s6d7;s7d9;s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;-.8721,-2.5001,0;.8631,-2.5051,0;;0,-1,0;0,2.0104,0;-.0089,-3.0051,0;.872,-1.5,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;-.0133,-4.0051,0;1.7395,-1.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3058,-2.7488,0;1.2946,-2.7577,0;-.866,4.0104,0;

Duplicates CHEMBL107085

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107085.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107085.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107085.sdf

Formula	C₁₃H₈Cl₂O₂
MW	267.11
InChIKey	OZFFPJBMCGKDGO-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	-58.59089
PM7_Total_Energy_ev	-2829.25903
PM7_Electronic_Energy_ev	-16169.35619
PM7_Dipole_Debye	2.10365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	264.08
PM7_COSMO_Volue_cubic_ang	286.93
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	9.104
PM7_Global_Hardness_ev	4.552
PM7_Global_Softness_ev	0.21968365553602812
PM7_Chemical_Potential_ev	-5.519
PM7_Electronigativity_ev	5.519
PM7_Back_Donation_Energy_ev	-1.138
PM7_Electrophilicity_ev	3.3457118848857643
OPENEYE_Name	4-(2,4-dichlorophenyl)benzoic acid
SMILES	c1cc(ccc1c2ccc(cc2Cl)Cl)C(=O)O
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1ccc(cc1)C(=O)O
InChI	1/C13H8Cl2O2/c14-10-5-6-11(12(15)7-10)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)/f/h16H
InChI_3D	1S/C13H8Cl2O2/c14-10-5-6-11(12(15)7-10)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
AuxInfo	1/1/N:1,2,4,5,6,3,7,8,10,11,9,12,13,16,17,14,15/E:(1,2)(3,4)(16,17)/F:1,2,4,5,6,3,7,8,10,11,9,12,13,16,17,15,14/E:(1,2)(3,4)/rA:25nCCCCCCCCCCCCCOOClClHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s6d7;s7d9;s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;-.8721,-2.5001,0;.8631,-2.5051,0;;0,-1,0;0,2.0104,0;-.0089,-3.0051,0;.872,-1.5,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;-.0133,-4.0051,0;1.7395,-1.0026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3058,-2.7488,0;1.2946,-2.7577,0;-.866,4.0104,0;
Duplicates	CHEMBL107085
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107085.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107085.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107085.sdf