CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108457 (9049)

Formula C₁₄H₉F₃O₂

MW 266.22

InChIKey JXOFQKVEGRNGLD-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

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 3.73

logP 4.0706

PSA 37.3

MR 63.8393

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.92531

PM7_Total_Energy_ev -3829.30709

PM7_Electronic_Energy_ev -20407.791

PM7_Dipole_Debye 1.90786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.127

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 269.41

PM7_COSMO_Volue_cubic_ang 287.41

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 10.127

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -5.7425

PM7_Electronigativity_ev 5.7425

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 3.7605549378492418

OPENEYE_Name 4-[4-(trifluoromethyl)phenyl]benzoic acid

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

Canonical_SMILES OC(=O)c1ccc(cc1)c1ccc(cc1)C(F)(F)F

InChI 1/C14H9F3O2/c15-14(16,17)12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(18)19/h1-8H,(H,18,19)/f/h18H

InChI_3D 1S/C14H9F3O2/c15-14(16,17)12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(18)19/h1-8H,(H,18,19)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,14,17,18,19,15,16/E:(1,2)(3,4)(5,6)(7,8)(15,16,17)(18,19)/F:1,2,5,6,3,4,7,8,9,10,11,12,13,14,17,18,19,16,15/E:(1,2)(3,4)(5,6)(7,8)(15,16,17)/rA:28nCCCCCCCCCCCCCCOOFFFHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;d13;s13;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;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,-4.0104,0;-1,-4.0104,0;0,-5.0104,0;-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;-.866,4.0104,0;

Duplicates CHEMBL108457

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108457.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108457.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108457.sdf

Formula	C₁₄H₉F₃O₂
MW	266.22
InChIKey	JXOFQKVEGRNGLD-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
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	3.73
logP	4.0706
PSA	37.3
MR	63.8393
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.92531
PM7_Total_Energy_ev	-3829.30709
PM7_Electronic_Energy_ev	-20407.791
PM7_Dipole_Debye	1.90786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.127
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	269.41
PM7_COSMO_Volue_cubic_ang	287.41
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	10.127
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-5.7425
PM7_Electronigativity_ev	5.7425
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	3.7605549378492418
OPENEYE_Name	4-[4-(trifluoromethyl)phenyl]benzoic acid
SMILES	c1cc(ccc1c2ccc(cc2)C(F)(F)F)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1ccc(cc1)C(F)(F)F
InChI	1/C14H9F3O2/c15-14(16,17)12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(18)19/h1-8H,(H,18,19)/f/h18H
InChI_3D	1S/C14H9F3O2/c15-14(16,17)12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(18)19/h1-8H,(H,18,19)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,14,17,18,19,15,16/E:(1,2)(3,4)(5,6)(7,8)(15,16,17)(18,19)/F:1,2,5,6,3,4,7,8,9,10,11,12,13,14,17,18,19,16,15/E:(1,2)(3,4)(5,6)(7,8)(15,16,17)/rA:28nCCCCCCCCCCCCCCOOFFFHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;d13;s13;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;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,-4.0104,0;-1,-4.0104,0;0,-5.0104,0;-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;-.866,4.0104,0;
Duplicates	CHEMBL108457
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108457.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108457.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108457.sdf