CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107187_t0 (7644)

Formula C₅H₅F₃O₃

MW 170.09

InChIKey LKMUBWWZTSZGGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 0.6809

PSA 43.37

MR 27.825

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.09202

PM7_Total_Energy_ev -2964.92243

PM7_Electronic_Energy_ev -12052.02747

PM7_Dipole_Debye 4.0887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.429

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 169.65

PM7_COSMO_Volue_cubic_ang 166.97

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 11.429

PM7_Energy_Gap_ev 10.412

PM7_Global_Hardness_ev 5.206

PM7_Global_Softness_ev 0.1920860545524395

PM7_Chemical_Potential_ev -6.223

PM7_Electronigativity_ev 6.223

PM7_Back_Donation_Energy_ev -1.3015

PM7_Electrophilicity_ev 3.719336246638494

OPENEYE_Name methyl 4,4,4-trifluoro-3-oxo-butanoate

SMILES C(=O)(CC(=O)OC)C(F)(F)F

Canonical_SMILES COC(=O)CC(=O)C(F)(F)F

InChI 1/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2H2,1H3

InChI_3D 1S/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2H2,1H3

AuxInfo 1/0/N:3,4,1,2,5,9,10,11,6,7,8/E:(6,7,8)/rA:16nCCCCCOOOFFFHHHHH/rB:;;s1s2;s1;d1;d2;s2s3;s5;s5;s5;s3;s3;s3;s4;s4;/rC:;-1,-1.7321,0;-2.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,-2.5981,0;-2,-1.7321,0;-1.366,.366,0;.366,1.366,0;-1,1.7321,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;

Duplicates CHEMBL107187_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107187_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107187_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107187_t0.sdf

Formula	C₅H₅F₃O₃
MW	170.09
InChIKey	LKMUBWWZTSZGGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	0.6809
PSA	43.37
MR	27.825
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.09202
PM7_Total_Energy_ev	-2964.92243
PM7_Electronic_Energy_ev	-12052.02747
PM7_Dipole_Debye	4.0887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.429
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	169.65
PM7_COSMO_Volue_cubic_ang	166.97
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	11.429
PM7_Energy_Gap_ev	10.412
PM7_Global_Hardness_ev	5.206
PM7_Global_Softness_ev	0.1920860545524395
PM7_Chemical_Potential_ev	-6.223
PM7_Electronigativity_ev	6.223
PM7_Back_Donation_Energy_ev	-1.3015
PM7_Electrophilicity_ev	3.719336246638494
OPENEYE_Name	methyl 4,4,4-trifluoro-3-oxo-butanoate
SMILES	C(=O)(CC(=O)OC)C(F)(F)F
Canonical_SMILES	COC(=O)CC(=O)C(F)(F)F
InChI	1/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2H2,1H3
InChI_3D	1S/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2H2,1H3
AuxInfo	1/0/N:3,4,1,2,5,9,10,11,6,7,8/E:(6,7,8)/rA:16nCCCCCOOOFFFHHHHH/rB:;;s1s2;s1;d1;d2;s2s3;s5;s5;s5;s3;s3;s3;s4;s4;/rC:;-1,-1.7321,0;-2.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,-2.5981,0;-2,-1.7321,0;-1.366,.366,0;.366,1.366,0;-1,1.7321,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;
Duplicates	CHEMBL107187_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107187_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107187_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107187_t0.sdf