CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27110 (7556)

Formula C₂F₃O₂

MW 113.02

InChIKey DTQVDTLACAAQTR-GPDQOZELNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 8

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 0.6333

PSA 37.3

MR 13.6908

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.72647

PM7_Total_Energy_ev -2236.19684

PM7_Electronic_Energy_ev -6416.21249

PM7_Dipole_Debye 5.41104

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.537

PM7_LUMO_Energy_ev 5.667

PM7_COSMO_Area_square_ang 112.33

PM7_COSMO_Volue_cubic_ang 97.81

PM7_Electron_Affinity_ev -5.667

PM7_Ionization_Energy_ev 5.537

PM7_Energy_Gap_ev 11.204

PM7_Global_Hardness_ev 5.602

PM7_Global_Softness_ev 0.1785076758300607

PM7_Chemical_Potential_ev 0.065

PM7_Electronigativity_ev -0.065

PM7_Back_Donation_Energy_ev -1.4005

PM7_Electrophilicity_ev 0.0003770974651910032

OPENEYE_Name 2,2,2-trifluoroacetate

SMILES C(=O)(C(F)(F)F)[O-]

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

InChI 1/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1/fC2F3O2/q-1

InChI_3D 1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

AuxInfo 1/1/N:1,2,5,6,7,3,4/E:(3,4,5)(6,7)/F:m/E:m/rA:7nCCO-OFFF/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;

Duplicates ChEBI27110;ChEBI60868_m1;ChEBI63885_m1;ChEBI68901_m2;ChEBI68902_m2;ChEBI68903_m2;ChEBI68904_m2;ChEBI68905_m2;ChEBI68906_m2;ChEBI69398_m2;ChEBI69399_m2;ChEBI69400_m2;ChEBI69401_m2;ChEBI69402_m2;ChEBI69417_m2;ChEBI69417_m3;ChEBI69418_m2;ChEBI69418_m3;ChEBI69419_m2;ChEBI69419_m3;ChEBI101279_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27110.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27110.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27110.sdf

Formula	C₂F₃O₂
MW	113.02
InChIKey	DTQVDTLACAAQTR-GPDQOZELNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	8
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	0.6333
PSA	37.3
MR	13.6908
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.72647
PM7_Total_Energy_ev	-2236.19684
PM7_Electronic_Energy_ev	-6416.21249
PM7_Dipole_Debye	5.41104
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.537
PM7_LUMO_Energy_ev	5.667
PM7_COSMO_Area_square_ang	112.33
PM7_COSMO_Volue_cubic_ang	97.81
PM7_Electron_Affinity_ev	-5.667
PM7_Ionization_Energy_ev	5.537
PM7_Energy_Gap_ev	11.204
PM7_Global_Hardness_ev	5.602
PM7_Global_Softness_ev	0.1785076758300607
PM7_Chemical_Potential_ev	0.065
PM7_Electronigativity_ev	-0.065
PM7_Back_Donation_Energy_ev	-1.4005
PM7_Electrophilicity_ev	0.0003770974651910032
OPENEYE_Name	2,2,2-trifluoroacetate
SMILES	C(=O)(C(F)(F)F)[O-]
Canonical_SMILES	OC(=O)C(F)(F)F
InChI	1/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1/fC2F3O2/q-1
InChI_3D	1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
AuxInfo	1/1/N:1,2,5,6,7,3,4/E:(3,4,5)(6,7)/F:m/E:m/rA:7nCCO-OFFF/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;
Duplicates	ChEBI27110;ChEBI60868_m1;ChEBI63885_m1;ChEBI68901_m2;ChEBI68902_m2;ChEBI68903_m2;ChEBI68904_m2;ChEBI68905_m2;ChEBI68906_m2;ChEBI69398_m2;ChEBI69399_m2;ChEBI69400_m2;ChEBI69401_m2;ChEBI69402_m2;ChEBI69417_m2;ChEBI69417_m3;ChEBI69418_m2;ChEBI69418_m3;ChEBI69419_m2;ChEBI69419_m3;ChEBI101279_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27110.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27110.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27110.sdf