CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23715 (7428)

Formula C₂HF₂O₂

MW 95.03

InChIKey PBWZKZYHONABLN-IBXKSAHDNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.3361

PSA 37.3

MR 13.6018

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.29547

PM7_Total_Energy_ev -1783.22018

PM7_Electronic_Energy_ev -4849.20344

PM7_Dipole_Debye 5.79364

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.941

PM7_LUMO_Energy_ev 6.382

PM7_COSMO_Area_square_ang 104.48

PM7_COSMO_Volue_cubic_ang 88.19

PM7_Electron_Affinity_ev -6.382

PM7_Ionization_Energy_ev 4.941

PM7_Energy_Gap_ev 11.323

PM7_Global_Hardness_ev 5.6615

PM7_Global_Softness_ev 0.1766316347257794

PM7_Chemical_Potential_ev 0.7205

PM7_Electronigativity_ev -0.7205

PM7_Back_Donation_Energy_ev -1.415375

PM7_Electrophilicity_ev 0.04584652918837764

OPENEYE_Name 2,2-difluoroacetate

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)/p-1/fC2HF2O2/q-1

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:m/E:m/rA:7nCCO-OFFH/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;-.75,-1.299,0;

Duplicates ChEBI23715

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23715.sdf

Formula	C₂HF₂O₂
MW	95.03
InChIKey	PBWZKZYHONABLN-IBXKSAHDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.3361
PSA	37.3
MR	13.6018
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.29547
PM7_Total_Energy_ev	-1783.22018
PM7_Electronic_Energy_ev	-4849.20344
PM7_Dipole_Debye	5.79364
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.941
PM7_LUMO_Energy_ev	6.382
PM7_COSMO_Area_square_ang	104.48
PM7_COSMO_Volue_cubic_ang	88.19
PM7_Electron_Affinity_ev	-6.382
PM7_Ionization_Energy_ev	4.941
PM7_Energy_Gap_ev	11.323
PM7_Global_Hardness_ev	5.6615
PM7_Global_Softness_ev	0.1766316347257794
PM7_Chemical_Potential_ev	0.7205
PM7_Electronigativity_ev	-0.7205
PM7_Back_Donation_Energy_ev	-1.415375
PM7_Electrophilicity_ev	0.04584652918837764
OPENEYE_Name	2,2-difluoroacetate
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)/p-1/fC2HF2O2/q-1
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:m/E:m/rA:7nCCO-OFFH/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;-.75,-1.299,0;
Duplicates	ChEBI23715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23715.sdf