CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110563 (11422)

Formula C₁₅H₈F₆O₂

MW 334.23

InChIKey HIXMMDMXBCYZQQ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 32

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 4.64

logP 5.0894

PSA 37.3

MR 68.8413

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.18676

PM7_Total_Energy_ev -5336.29818

PM7_Electronic_Energy_ev -29737.91376

PM7_Dipole_Debye 1.97347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.382

PM7_LUMO_Energy_ev -1.587

PM7_COSMO_Area_square_ang 309.3

PM7_COSMO_Volue_cubic_ang 335.74

PM7_Electron_Affinity_ev 1.587

PM7_Ionization_Energy_ev 10.382

PM7_Energy_Gap_ev 8.795

PM7_Global_Hardness_ev 4.3975

PM7_Global_Softness_ev 0.2274019329164298

PM7_Chemical_Potential_ev -5.9845

PM7_Electronigativity_ev 5.9845

PM7_Back_Donation_Energy_ev -1.099375

PM7_Electrophilicity_ev 4.0721137293917

OPENEYE_Name 4-[3,5-bis(trifluoromethyl)phenyl]benzoic acid

SMILES c1cc(ccc1c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C15H8F6O2/c16-14(17,18)11-5-10(6-12(7-11)15(19,20)21)8-1-3-9(4-2-8)13(22)23/h1-7H,(H,22,23)/f/h22H

InChI_3D 1S/C15H8F6O2/c16-14(17,18)11-5-10(6-12(7-11)15(19,20)21)8-1-3-9(4-2-8)13(22)23/h1-7H,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13,14,15,18,19,20,21,22,23,16,17/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17,18,19,20,21)(22,23)/F:1,2,3,4,5,6,7,8,10,9,11,12,13,14,15,18,19,20,21,22,23,17,16/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17,18,19,20,21)/rA:31nCCCCCCCCCCCCCCCOOFFFFFFHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s5d7;d6s7;s10;s11;s12;d13;s13;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;;0,-1,0;0,2.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;0,3.0104,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;.866,3.5104,0;-.866,3.5104,0;-1.2397,-3.8663,0;-2.2346,-2.1313,0;-2.6046,-3.4963,0;2.2408,-2.145,0;1.2383,-3.8756,0;2.6049,-3.5115,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;-.0021,-3.5052,0;-.866,4.0104,0;

Duplicates CHEMBL110563

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110563.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110563.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110563.sdf

Formula	C₁₅H₈F₆O₂
MW	334.23
InChIKey	HIXMMDMXBCYZQQ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	32
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	4.64
logP	5.0894
PSA	37.3
MR	68.8413
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.18676
PM7_Total_Energy_ev	-5336.29818
PM7_Electronic_Energy_ev	-29737.91376
PM7_Dipole_Debye	1.97347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.382
PM7_LUMO_Energy_ev	-1.587
PM7_COSMO_Area_square_ang	309.3
PM7_COSMO_Volue_cubic_ang	335.74
PM7_Electron_Affinity_ev	1.587
PM7_Ionization_Energy_ev	10.382
PM7_Energy_Gap_ev	8.795
PM7_Global_Hardness_ev	4.3975
PM7_Global_Softness_ev	0.2274019329164298
PM7_Chemical_Potential_ev	-5.9845
PM7_Electronigativity_ev	5.9845
PM7_Back_Donation_Energy_ev	-1.099375
PM7_Electrophilicity_ev	4.0721137293917
OPENEYE_Name	4-[3,5-bis(trifluoromethyl)phenyl]benzoic acid
SMILES	c1cc(ccc1c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C15H8F6O2/c16-14(17,18)11-5-10(6-12(7-11)15(19,20)21)8-1-3-9(4-2-8)13(22)23/h1-7H,(H,22,23)/f/h22H
InChI_3D	1S/C15H8F6O2/c16-14(17,18)11-5-10(6-12(7-11)15(19,20)21)8-1-3-9(4-2-8)13(22)23/h1-7H,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13,14,15,18,19,20,21,22,23,16,17/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17,18,19,20,21)(22,23)/F:1,2,3,4,5,6,7,8,10,9,11,12,13,14,15,18,19,20,21,22,23,17,16/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17,18,19,20,21)/rA:31nCCCCCCCCCCCCCCCOOFFFFFFHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s5d7;d6s7;s10;s11;s12;d13;s13;s14;s14;s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;;0,-1,0;0,2.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;0,3.0104,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;.866,3.5104,0;-.866,3.5104,0;-1.2397,-3.8663,0;-2.2346,-2.1313,0;-2.6046,-3.4963,0;2.2408,-2.145,0;1.2383,-3.8756,0;2.6049,-3.5115,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;-.0021,-3.5052,0;-.866,4.0104,0;
Duplicates	CHEMBL110563
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110563.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110563.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110563.sdf