CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18172 (6875)

Formula C₂H₂FO₂

MW 77.04

InChIKey QEWYKACRFQMRMB-MJPBBLPYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 8

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 2

Unbranched_Chain 2

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 0.01

logP 0.0405

PSA 37.3

MR 13.5508

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.85415

PM7_Total_Energy_ev -1330.63372

PM7_Electronic_Energy_ev -3475.80794

PM7_Dipole_Debye 5.41254

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.565

PM7_LUMO_Energy_ev 6.697

PM7_COSMO_Area_square_ang 97.75

PM7_COSMO_Volue_cubic_ang 80.39

PM7_Electron_Affinity_ev -6.697

PM7_Ionization_Energy_ev 4.565

PM7_Energy_Gap_ev 11.262

PM7_Global_Hardness_ev 5.631

PM7_Global_Softness_ev 0.1775883502042266

PM7_Chemical_Potential_ev 1.066

PM7_Electronigativity_ev -1.066

PM7_Back_Donation_Energy_ev -1.40775

PM7_Electrophilicity_ev 0.10090179364233706

OPENEYE_Name 2-fluoroacetate

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

Canonical_SMILES OC(=O)CF

InChI 1/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1/fC2H2FO2/q-1

InChI_3D 1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)

AuxInfo 1/1/N:2,1,5,3,4/E:(4,5)/F:m/E:m/rA:7nCCO-OFHH/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;

Duplicates ChEBI18172;ChEBI38699_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18172.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18172.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18172.sdf

Formula	C₂H₂FO₂
MW	77.04
InChIKey	QEWYKACRFQMRMB-MJPBBLPYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	8
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	2
Unbranched_Chain	2
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	0.01
logP	0.0405
PSA	37.3
MR	13.5508
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.85415
PM7_Total_Energy_ev	-1330.63372
PM7_Electronic_Energy_ev	-3475.80794
PM7_Dipole_Debye	5.41254
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.565
PM7_LUMO_Energy_ev	6.697
PM7_COSMO_Area_square_ang	97.75
PM7_COSMO_Volue_cubic_ang	80.39
PM7_Electron_Affinity_ev	-6.697
PM7_Ionization_Energy_ev	4.565
PM7_Energy_Gap_ev	11.262
PM7_Global_Hardness_ev	5.631
PM7_Global_Softness_ev	0.1775883502042266
PM7_Chemical_Potential_ev	1.066
PM7_Electronigativity_ev	-1.066
PM7_Back_Donation_Energy_ev	-1.40775
PM7_Electrophilicity_ev	0.10090179364233706
OPENEYE_Name	2-fluoroacetate
SMILES	C(=O)(CF)[O-]
Canonical_SMILES	OC(=O)CF
InChI	1/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1/fC2H2FO2/q-1
InChI_3D	1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)
AuxInfo	1/1/N:2,1,5,3,4/E:(4,5)/F:m/E:m/rA:7nCCO-OFHH/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;
Duplicates	ChEBI18172;ChEBI38699_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18172.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18172.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18172.sdf