CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108881 (9502)

Formula C₁₄H₁₂O₃

MW 228.25

InChIKey FDPKGXQCDURRBM-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.0604

PSA 46.53

MR 65.3293

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.56555

PM7_Total_Energy_ev -2767.13695

PM7_Electronic_Energy_ev -16149.75354

PM7_Dipole_Debye 3.94638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 259.31

PM7_COSMO_Volue_cubic_ang 271.23

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.959702703520019

OPENEYE_Name 4-(4-methoxyphenyl)benzoic acid

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

Canonical_SMILES COc1ccc(cc1)c1ccc(cc1)C(=O)O

InChI 1/C14H12O3/c1-17-13-8-6-11(7-9-13)10-2-4-12(5-3-10)14(15)16/h2-9H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H12O3/c1-17-13-8-6-11(7-9-13)10-2-4-12(5-3-10)14(15)16/h2-9H,1H3,(H,15,16)

AuxInfo 1/1/N:14,1,2,5,6,3,4,7,8,9,10,11,12,13,15,16,17/E:(2,3)(4,5)(6,7)(8,9)(15,16)/F:14,1,2,5,6,3,4,7,8,9,10,11,12,13,16,15,17/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;;d13;s13;s12s14;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;.866,-4.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-4.0104,0;-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;.616,-4.9434,0;1.116,-4.0774,0;1.299,-4.7604,0;-.866,4.0104,0;

Duplicates CHEMBL108881

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108881.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108881.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108881.sdf

Formula	C₁₄H₁₂O₃
MW	228.25
InChIKey	FDPKGXQCDURRBM-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.0604
PSA	46.53
MR	65.3293
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.56555
PM7_Total_Energy_ev	-2767.13695
PM7_Electronic_Energy_ev	-16149.75354
PM7_Dipole_Debye	3.94638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	259.31
PM7_COSMO_Volue_cubic_ang	271.23
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.959702703520019
OPENEYE_Name	4-(4-methoxyphenyl)benzoic acid
SMILES	c1cc(ccc1c2ccc(cc2)OC)C(=O)O
Canonical_SMILES	COc1ccc(cc1)c1ccc(cc1)C(=O)O
InChI	1/C14H12O3/c1-17-13-8-6-11(7-9-13)10-2-4-12(5-3-10)14(15)16/h2-9H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H12O3/c1-17-13-8-6-11(7-9-13)10-2-4-12(5-3-10)14(15)16/h2-9H,1H3,(H,15,16)
AuxInfo	1/1/N:14,1,2,5,6,3,4,7,8,9,10,11,12,13,15,16,17/E:(2,3)(4,5)(6,7)(8,9)(15,16)/F:14,1,2,5,6,3,4,7,8,9,10,11,12,13,16,15,17/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;;d13;s13;s12s14;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;.866,-4.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-4.0104,0;-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;.616,-4.9434,0;1.116,-4.0774,0;1.299,-4.7604,0;-.866,4.0104,0;
Duplicates	CHEMBL108881
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108881.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108881.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108881.sdf