CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192463 (106061)

Formula C₄H₅F₃O₂

MW 142.08

InChIKey STSCVKRWJPWALQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.1118

PSA 26.3

MR 22.818

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.30558

PM7_Total_Energy_ev -2546.953

PM7_Electronic_Energy_ev -9234.88803

PM7_Dipole_Debye 3.09139

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.747

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 155.16

PM7_COSMO_Volue_cubic_ang 143.55

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 11.747

PM7_Energy_Gap_ev 11.233

PM7_Global_Hardness_ev 5.6165

PM7_Global_Softness_ev 0.17804682631532093

PM7_Chemical_Potential_ev -6.1305

PM7_Electronigativity_ev 6.1305

PM7_Back_Donation_Energy_ev -1.404125

PM7_Electrophilicity_ev 3.3457696296626014

OPENEYE_Name ethyl 2,2,2-trifluoroacetate

SMILES C(=O)(C(F)(F)F)OCC

Canonical_SMILES CCOC(=O)C(F)(F)F

InChI 1/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3

InChI_3D 1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3

AuxInfo 1/0/N:2,3,1,4,7,8,9,5,6/E:(5,6,7)/rA:14nCCCCOOFFFHHHHH/rB:;s2;s1;d1;s1s3;s4;s4;s4;s2;s2;s2;s3;s3;/rC:;-2.5,.866,0;-1.5,.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;

Duplicates ChEBI192463

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192463.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192463.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192463.sdf

Formula	C₄H₅F₃O₂
MW	142.08
InChIKey	STSCVKRWJPWALQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.1118
PSA	26.3
MR	22.818
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.30558
PM7_Total_Energy_ev	-2546.953
PM7_Electronic_Energy_ev	-9234.88803
PM7_Dipole_Debye	3.09139
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.747
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	155.16
PM7_COSMO_Volue_cubic_ang	143.55
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	11.747
PM7_Energy_Gap_ev	11.233
PM7_Global_Hardness_ev	5.6165
PM7_Global_Softness_ev	0.17804682631532093
PM7_Chemical_Potential_ev	-6.1305
PM7_Electronigativity_ev	6.1305
PM7_Back_Donation_Energy_ev	-1.404125
PM7_Electrophilicity_ev	3.3457696296626014
OPENEYE_Name	ethyl 2,2,2-trifluoroacetate
SMILES	C(=O)(C(F)(F)F)OCC
Canonical_SMILES	CCOC(=O)C(F)(F)F
InChI	1/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChI_3D	1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
AuxInfo	1/0/N:2,3,1,4,7,8,9,5,6/E:(5,6,7)/rA:14nCCCCOOFFFHHHHH/rB:;s2;s1;d1;s1s3;s4;s4;s4;s2;s2;s2;s3;s3;/rC:;-2.5,.866,0;-1.5,.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;
Duplicates	ChEBI192463
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192463.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192463.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192463.sdf