CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107517 (8029)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey RZOCCLOTCXINRG-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

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 3.12

logP 3.3602

PSA 37.3

MR 63.8033

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.26675

PM7_Total_Energy_ev -2472.3658

PM7_Electronic_Energy_ev -14411.73373

PM7_Dipole_Debye 3.33798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 248.87

PM7_COSMO_Volue_cubic_ang 259.37

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 3.0547550333606464

OPENEYE_Name 4-(p-tolyl)benzoic acid

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

Canonical_SMILES Cc1ccc(cc1)c1ccc(cc1)C(=O)O

InChI 1/C14H12O2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-9H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H12O2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-9H,1H3,(H,15,16)

AuxInfo 1/1/N:14,7,8,3,4,1,2,5,6,12,10,9,11,13,15,16/E:(2,3)(4,5)(6,7)(8,9)(15,16)/F:14,7,8,3,4,1,2,5,6,12,10,9,11,13,16,15/E:(2,3)(4,5)(6,7)(8,9)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s16;/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;0,-4.0104,0;.866,3.5104,0;-.866,3.5104,0;-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;.5,-4.0104,0;-.5,-4.0104,0;0,-4.5104,0;-.866,4.0104,0;

Duplicates CHEMBL107517

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107517.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107517.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107517.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	RZOCCLOTCXINRG-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
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	3.12
logP	3.3602
PSA	37.3
MR	63.8033
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.26675
PM7_Total_Energy_ev	-2472.3658
PM7_Electronic_Energy_ev	-14411.73373
PM7_Dipole_Debye	3.33798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	248.87
PM7_COSMO_Volue_cubic_ang	259.37
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	3.0547550333606464
OPENEYE_Name	4-(p-tolyl)benzoic acid
SMILES	c1cc(ccc1c2ccc(cc2)C)C(=O)O
Canonical_SMILES	Cc1ccc(cc1)c1ccc(cc1)C(=O)O
InChI	1/C14H12O2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-9H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H12O2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-9H,1H3,(H,15,16)
AuxInfo	1/1/N:14,7,8,3,4,1,2,5,6,12,10,9,11,13,15,16/E:(2,3)(4,5)(6,7)(8,9)(15,16)/F:14,7,8,3,4,1,2,5,6,12,10,9,11,13,16,15/E:(2,3)(4,5)(6,7)(8,9)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s16;/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;0,-4.0104,0;.866,3.5104,0;-.866,3.5104,0;-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;.5,-4.0104,0;-.5,-4.0104,0;0,-4.5104,0;-.866,4.0104,0;
Duplicates	CHEMBL107517
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107517.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107517.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107517.sdf