CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105786 (6024)

Formula C₁₃H₉ClO₂

MW 232.67

InChIKey FIMRRWLTRBEAOM-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

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 3.44

logP 3.7052

PSA 37.3

MR 63.8473

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.64862

PM7_Total_Energy_ev -2575.75066

PM7_Electronic_Energy_ev -14362.17466

PM7_Dipole_Debye 1.21367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 249.65

PM7_COSMO_Volue_cubic_ang 262.01

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -5.4125

PM7_Electronigativity_ev 5.4125

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 3.4107761380835955

OPENEYE_Name 4-(4-chlorophenyl)benzoic acid

SMILES c1cc(ccc1c2ccc(cc2)Cl)C(=O)O

Canonical_SMILES Clc1ccc(cc1)c1ccc(cc1)C(=O)O

InChI 1/C13H9ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)/f/h15H

InChI_3D 1S/C13H9ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,16,14,15/E:(1,2)(3,4)(5,6)(7,8)(15,16)/F:1,2,5,6,3,4,7,8,9,10,11,12,13,16,15,14/E:(1,2)(3,4)(5,6)(7,8)/rA:25nCCCCCCCCCCCCCOOClHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.866,4.0104,0;

Duplicates CHEMBL105786

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105786.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105786.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105786.sdf

Formula	C₁₃H₉ClO₂
MW	232.67
InChIKey	FIMRRWLTRBEAOM-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
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	3.44
logP	3.7052
PSA	37.3
MR	63.8473
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.64862
PM7_Total_Energy_ev	-2575.75066
PM7_Electronic_Energy_ev	-14362.17466
PM7_Dipole_Debye	1.21367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	249.65
PM7_COSMO_Volue_cubic_ang	262.01
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-5.4125
PM7_Electronigativity_ev	5.4125
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	3.4107761380835955
OPENEYE_Name	4-(4-chlorophenyl)benzoic acid
SMILES	c1cc(ccc1c2ccc(cc2)Cl)C(=O)O
Canonical_SMILES	Clc1ccc(cc1)c1ccc(cc1)C(=O)O
InChI	1/C13H9ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)/f/h15H
InChI_3D	1S/C13H9ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,16,14,15/E:(1,2)(3,4)(5,6)(7,8)(15,16)/F:1,2,5,6,3,4,7,8,9,10,11,12,13,16,15,14/E:(1,2)(3,4)(5,6)(7,8)/rA:25nCCCCCCCCCCCCCOOClHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.866,4.0104,0;
Duplicates	CHEMBL105786
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105786.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105786.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105786.sdf