CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105876 (6131)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey NDNIPPKLIDCYGD-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 -50.22716

PM7_Total_Energy_ev -2472.33909

PM7_Electronic_Energy_ev -14722.81367

PM7_Dipole_Debye 2.54733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 244.44

PM7_COSMO_Volue_cubic_ang 262.86

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 8.914

PM7_Global_Hardness_ev 4.457

PM7_Global_Softness_ev 0.2243661655822302

PM7_Chemical_Potential_ev -5.182

PM7_Electronigativity_ev 5.182

PM7_Back_Donation_Energy_ev -1.11425

PM7_Electrophilicity_ev 3.0124662328920797

OPENEYE_Name 4-(o-tolyl)benzoic acid

SMILES c1ccc(c(c1)c2ccc(cc2)C(=O)O)C

Canonical_SMILES Cc1ccccc1c1ccc(cc1)C(=O)O

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

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

AuxInfo 1/1/N:14,2,1,8,3,4,5,6,7,12,9,11,10,13,15,16/E:(6,7)(8,9)(15,16)/F:14,2,1,8,3,4,5,6,7,12,9,11,10,13,16,15/E:(6,7)(8,9)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;s11;s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3857,3.3733,0;3.2487,1.8681,0;3.2577,3.8733,0;4.1207,2.3682,0;-.8675,1.5027,0;2.3856,2.3732,0;.8675,1.5027,0;4.1296,3.3733,0;0,2.0104,0;4.9971,3.8707,0;0,3.0104,0;5.8617,3.3682,0;5.0001,4.8707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.953,3.6239,0;3.2465,1.3682,0;3.2577,4.3733,0;4.5523,2.1156,0;-1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;5.4338,5.1194,0;

Duplicates CHEMBL105876

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105876.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	NDNIPPKLIDCYGD-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	-50.22716
PM7_Total_Energy_ev	-2472.33909
PM7_Electronic_Energy_ev	-14722.81367
PM7_Dipole_Debye	2.54733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	244.44
PM7_COSMO_Volue_cubic_ang	262.86
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	8.914
PM7_Global_Hardness_ev	4.457
PM7_Global_Softness_ev	0.2243661655822302
PM7_Chemical_Potential_ev	-5.182
PM7_Electronigativity_ev	5.182
PM7_Back_Donation_Energy_ev	-1.11425
PM7_Electrophilicity_ev	3.0124662328920797
OPENEYE_Name	4-(o-tolyl)benzoic acid
SMILES	c1ccc(c(c1)c2ccc(cc2)C(=O)O)C
Canonical_SMILES	Cc1ccccc1c1ccc(cc1)C(=O)O
InChI	1/C14H12O2/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15)16/h2-9H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H12O2/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15)16/h2-9H,1H3,(H,15,16)
AuxInfo	1/1/N:14,2,1,8,3,4,5,6,7,12,9,11,10,13,15,16/E:(6,7)(8,9)(15,16)/F:14,2,1,8,3,4,5,6,7,12,9,11,10,13,16,15/E:(6,7)(8,9)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3s9;s6d7;d8s10;s11;s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3857,3.3733,0;3.2487,1.8681,0;3.2577,3.8733,0;4.1207,2.3682,0;-.8675,1.5027,0;2.3856,2.3732,0;.8675,1.5027,0;4.1296,3.3733,0;0,2.0104,0;4.9971,3.8707,0;0,3.0104,0;5.8617,3.3682,0;5.0001,4.8707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.953,3.6239,0;3.2465,1.3682,0;3.2577,4.3733,0;4.5523,2.1156,0;-1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;5.4338,5.1194,0;
Duplicates	CHEMBL105876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105876.sdf