CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106863 (7281)

Formula C₁₃H₈Cl₂O₂

MW 267.11

InChIKey NVYOOVLWXDVFAA-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 -55.91779

PM7_Total_Energy_ev -2829.16307

PM7_Electronic_Energy_ev -15974.2457

PM7_Dipole_Debye 1.51899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.849

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 266.45

PM7_COSMO_Volue_cubic_ang 283.85

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 9.849

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -5.5785

PM7_Electronigativity_ev 5.5785

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 3.6435619072708114

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

SMILES c1cc(ccc1c2ccc(c(c2)Cl)Cl)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1ccc(c(c1)Cl)Cl

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

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

AuxInfo 1/1/N:1,2,4,5,3,6,7,8,10,9,11,12,13,16,17,14,15/E:(1,2)(3,4)(16,17)/F:1,2,4,5,3,6,7,8,10,9,11,12,13,16,17,15,14/E:(1,2)(3,4)/rA:25nCCCCCCCCCCCCCOOClClHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;s7d11;s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-1.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-2.5013,0;-.8698,-1.5039,0;;0,-1,0;0,2.0104,0;-.0001,-3.0052,0;-.8743,-2.509,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;.0043,-4.0051,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-1.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-2.75,0;-1.3024,-1.2532,0;-.866,4.0104,0;

Duplicates CHEMBL106863

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106863.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106863.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106863.sdf

Formula	C₁₃H₈Cl₂O₂
MW	267.11
InChIKey	NVYOOVLWXDVFAA-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	-55.91779
PM7_Total_Energy_ev	-2829.16307
PM7_Electronic_Energy_ev	-15974.2457
PM7_Dipole_Debye	1.51899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.849
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	266.45
PM7_COSMO_Volue_cubic_ang	283.85
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	9.849
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-5.5785
PM7_Electronigativity_ev	5.5785
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	3.6435619072708114
OPENEYE_Name	4-(3,4-dichlorophenyl)benzoic acid
SMILES	c1cc(ccc1c2ccc(c(c2)Cl)Cl)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1ccc(c(c1)Cl)Cl
InChI	1/C13H8Cl2O2/c14-11-6-5-10(7-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)/f/h16H
InChI_3D	1S/C13H8Cl2O2/c14-11-6-5-10(7-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
AuxInfo	1/1/N:1,2,4,5,3,6,7,8,10,9,11,12,13,16,17,14,15/E:(1,2)(3,4)(16,17)/F:1,2,4,5,3,6,7,8,10,9,11,12,13,16,17,15,14/E:(1,2)(3,4)/rA:25nCCCCCCCCCCCCCOOClClHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;s7d11;s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-1.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-2.5013,0;-.8698,-1.5039,0;;0,-1,0;0,2.0104,0;-.0001,-3.0052,0;-.8743,-2.509,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;.0043,-4.0051,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-1.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-2.75,0;-1.3024,-1.2532,0;-.866,4.0104,0;
Duplicates	CHEMBL106863
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106863.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106863.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106863.sdf