CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106291 (6612)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey CVFLWXCNPWFJEH-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 -50.20059

PM7_Total_Energy_ev -2472.35919

PM7_Electronic_Energy_ev -14475.03545

PM7_Dipole_Debye 3.09814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.506

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 248.93

PM7_COSMO_Volue_cubic_ang 259.54

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 9.506

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -5.1855

PM7_Electronigativity_ev 5.1855

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 3.1118400937391506

OPENEYE_Name 4-(m-tolyl)benzoic acid

SMILES c1cc(cc(c1)C)c2ccc(cc2)C(=O)O

Canonical_SMILES Cc1cccc(c1)c1ccc(cc1)C(=O)O

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

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

AuxInfo 1/1/N:14,1,7,2,3,4,5,6,8,12,9,11,10,13,15,16/E:(5,6)(7,8)(15,16)/F:14,1,7,2,3,4,5,6,8,12,9,11,10,13,16,15/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;s11;s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s16;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;4.3377,-1.5127,0;0,3.0104,0;4.3362,-2.5127,0;5.2044,-1.014,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;5.6371,-1.2646,0;

Duplicates CHEMBL106291

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106291.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106291.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106291.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	CVFLWXCNPWFJEH-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	-50.20059
PM7_Total_Energy_ev	-2472.35919
PM7_Electronic_Energy_ev	-14475.03545
PM7_Dipole_Debye	3.09814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.506
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	248.93
PM7_COSMO_Volue_cubic_ang	259.54
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	9.506
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-5.1855
PM7_Electronigativity_ev	5.1855
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	3.1118400937391506
OPENEYE_Name	4-(m-tolyl)benzoic acid
SMILES	c1cc(cc(c1)C)c2ccc(cc2)C(=O)O
Canonical_SMILES	Cc1cccc(c1)c1ccc(cc1)C(=O)O
InChI	1/C14H12O2/c1-10-3-2-4-13(9-10)11-5-7-12(8-6-11)14(15)16/h2-9H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H12O2/c1-10-3-2-4-13(9-10)11-5-7-12(8-6-11)14(15)16/h2-9H,1H3,(H,15,16)
AuxInfo	1/1/N:14,1,7,2,3,4,5,6,8,12,9,11,10,13,15,16/E:(5,6)(7,8)(15,16)/F:14,1,7,2,3,4,5,6,8,12,9,11,10,13,16,15/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;s11;s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s16;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;4.3377,-1.5127,0;0,3.0104,0;4.3362,-2.5127,0;5.2044,-1.014,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;5.6371,-1.2646,0;
Duplicates	CHEMBL106291
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106291.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106291.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106291.sdf