CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23716 (7429)

Formula C₂H₂F₂O₂

MW 96.04

InChIKey PBWZKZYHONABLN-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 2

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 -0.25

logP 0.3361

PSA 37.3

MR 13.6018

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.14215

PM7_Total_Energy_ev -1794.67442

PM7_Electronic_Energy_ev -5051.02949

PM7_Dipole_Debye 1.87966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.815

PM7_LUMO_Energy_ev -0.271

PM7_COSMO_Area_square_ang 106.66

PM7_COSMO_Volue_cubic_ang 90.42

PM7_Electron_Affinity_ev 0.271

PM7_Ionization_Energy_ev 11.815

PM7_Energy_Gap_ev 11.544

PM7_Global_Hardness_ev 5.772

PM7_Global_Softness_ev 0.17325017325017325

PM7_Chemical_Potential_ev -6.043

PM7_Electronigativity_ev 6.043

PM7_Back_Donation_Energy_ev -1.443

PM7_Electrophilicity_ev 3.163361832986833

OPENEYE_Name 2,2-difluoroacetic acid

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

Canonical_SMILES FC(C(=O)O)F

InChI 1/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H

InChI_3D 1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)

AuxInfo 1/1/N:2,1,5,6,3,4/E:(3,4)(5,6)/F:2,1,5,6,4,3/E:(3,4)/rA:8nCCOOFFHH/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;-.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI23716

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23716.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23716.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23716.sdf

Formula	C₂H₂F₂O₂
MW	96.04
InChIKey	PBWZKZYHONABLN-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	2
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	-0.25
logP	0.3361
PSA	37.3
MR	13.6018
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.14215
PM7_Total_Energy_ev	-1794.67442
PM7_Electronic_Energy_ev	-5051.02949
PM7_Dipole_Debye	1.87966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.815
PM7_LUMO_Energy_ev	-0.271
PM7_COSMO_Area_square_ang	106.66
PM7_COSMO_Volue_cubic_ang	90.42
PM7_Electron_Affinity_ev	0.271
PM7_Ionization_Energy_ev	11.815
PM7_Energy_Gap_ev	11.544
PM7_Global_Hardness_ev	5.772
PM7_Global_Softness_ev	0.17325017325017325
PM7_Chemical_Potential_ev	-6.043
PM7_Electronigativity_ev	6.043
PM7_Back_Donation_Energy_ev	-1.443
PM7_Electrophilicity_ev	3.163361832986833
OPENEYE_Name	2,2-difluoroacetic acid
SMILES	C(=O)(C(F)F)O
Canonical_SMILES	FC(C(=O)O)F
InChI	1/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H
InChI_3D	1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)
AuxInfo	1/1/N:2,1,5,6,3,4/E:(3,4)(5,6)/F:2,1,5,6,4,3/E:(3,4)/rA:8nCCOOFFHH/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;-.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI23716
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23716.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23716.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23716.sdf