CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45892 (13575)

Formula C₂HF₃O₂

MW 114.03

InChIKey DTQVDTLACAAQTR-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 0.6333

PSA 37.3

MR 13.6908

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.45783

PM7_Total_Energy_ev -2247.25489

PM7_Electronic_Energy_ev -6640.81939

PM7_Dipole_Debye 1.67854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.22

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 114.39

PM7_COSMO_Volue_cubic_ang 99.91

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 12.22

PM7_Energy_Gap_ev 11.387

PM7_Global_Hardness_ev 5.6935

PM7_Global_Softness_ev 0.1756388864494599

PM7_Chemical_Potential_ev -6.5265

PM7_Electronigativity_ev 6.5265

PM7_Back_Donation_Energy_ev -1.423375

PM7_Electrophilicity_ev 3.7406869456397644

OPENEYE_Name 2,2,2-trifluoroacetic acid

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)/f/h6H

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:1,2,5,6,7,4,3/E:(3,4,5)/rA:8nCCOOFFFH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.25,1.299,0;

Duplicates ChEBI45892;ChEBI68300_m2;ChEBI68301_m2;ChEBI68302_m2;ChEBI68303_m2;ChEBI68304_m2;ChEBI68305_m2;ChEBI68306_m2;ChEBI68307_m2;ChEBI68308_m2;ChEBI68309_m2;ChEBI68310_m2;ChEBI68311_m2;ChEBI68312_m2;ChEBI68313_m2;ChEBI68314_m2;ChEBI68315_m2;ChEBI68316_m2;ChEBI68317_m2;ChEBI68318_m2;ChEBI68319_m2;ChEBI180603_m2;ChEBI180603_m3;ChEBI193050

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45892.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45892.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45892.sdf

Formula	C₂HF₃O₂
MW	114.03
InChIKey	DTQVDTLACAAQTR-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	0.6333
PSA	37.3
MR	13.6908
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.45783
PM7_Total_Energy_ev	-2247.25489
PM7_Electronic_Energy_ev	-6640.81939
PM7_Dipole_Debye	1.67854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.22
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	114.39
PM7_COSMO_Volue_cubic_ang	99.91
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	12.22
PM7_Energy_Gap_ev	11.387
PM7_Global_Hardness_ev	5.6935
PM7_Global_Softness_ev	0.1756388864494599
PM7_Chemical_Potential_ev	-6.5265
PM7_Electronigativity_ev	6.5265
PM7_Back_Donation_Energy_ev	-1.423375
PM7_Electrophilicity_ev	3.7406869456397644
OPENEYE_Name	2,2,2-trifluoroacetic acid
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)/f/h6H
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:1,2,5,6,7,4,3/E:(3,4,5)/rA:8nCCOOFFFH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.25,1.299,0;
Duplicates	ChEBI45892;ChEBI68300_m2;ChEBI68301_m2;ChEBI68302_m2;ChEBI68303_m2;ChEBI68304_m2;ChEBI68305_m2;ChEBI68306_m2;ChEBI68307_m2;ChEBI68308_m2;ChEBI68309_m2;ChEBI68310_m2;ChEBI68311_m2;ChEBI68312_m2;ChEBI68313_m2;ChEBI68314_m2;ChEBI68315_m2;ChEBI68316_m2;ChEBI68317_m2;ChEBI68318_m2;ChEBI68319_m2;ChEBI180603_m2;ChEBI180603_m3;ChEBI193050
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45892.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45892.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45892.sdf