CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107057 (7497)

Formula C₁₃H₁₀O₂

MW 198.22

InChIKey NNJMFJSKMRYHSR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

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 2.83

logP 3.0518

PSA 37.3

MR 58.8373

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.54603

PM7_Total_Energy_ev -2322.2091

PM7_Electronic_Energy_ev -12949.74316

PM7_Dipole_Debye 2.64111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 229.83

PM7_COSMO_Volue_cubic_ang 239.44

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -5.263

PM7_Electronigativity_ev 5.263

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 3.177238930947465

OPENEYE_Name 4-phenylbenzoic acid

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)/f/h14H

InChI_3D 1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(14,15)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;.866,6.5208,0;-.866,6.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.866,7.0208,0;

Duplicates CHEMBL107057

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107057.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107057.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107057.sdf

Formula	C₁₃H₁₀O₂
MW	198.22
InChIKey	NNJMFJSKMRYHSR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
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	2.83
logP	3.0518
PSA	37.3
MR	58.8373
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.54603
PM7_Total_Energy_ev	-2322.2091
PM7_Electronic_Energy_ev	-12949.74316
PM7_Dipole_Debye	2.64111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	229.83
PM7_COSMO_Volue_cubic_ang	239.44
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-5.263
PM7_Electronigativity_ev	5.263
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	3.177238930947465
OPENEYE_Name	4-phenylbenzoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)/f/h14H
InChI_3D	1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(14,15)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;.866,6.5208,0;-.866,6.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.866,7.0208,0;
Duplicates	CHEMBL107057
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107057.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107057.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107057.sdf