CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15202 (12303)

Formula C₂H₃FO₂

MW 78.04

InChIKey QEWYKACRFQMRMB-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 0.0405

PSA 37.3

MR 13.5508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.14789

PM7_Total_Energy_ev -1342.49815

PM7_Electronic_Energy_ev -3658.06755

PM7_Dipole_Debye 2.57248

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.477

PM7_LUMO_Energy_ev 0.309

PM7_COSMO_Area_square_ang 99.73

PM7_COSMO_Volue_cubic_ang 82.27

PM7_Electron_Affinity_ev -0.309

PM7_Ionization_Energy_ev 11.477

PM7_Energy_Gap_ev 11.786

PM7_Global_Hardness_ev 5.893

PM7_Global_Softness_ev 0.1696928559307653

PM7_Chemical_Potential_ev -5.584

PM7_Electronigativity_ev 5.584

PM7_Back_Donation_Energy_ev -1.47325

PM7_Electrophilicity_ev 2.6456012217885627

OPENEYE_Name 2-fluoroacetic acid

SMILES C(=O)(CF)O

Canonical_SMILES OC(=O)CF

InChI 1/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H

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:2,1,5,4,3/rA:8nCCOOFHHH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;

Duplicates DB15202

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15202.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15202.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15202.sdf

Formula	C₂H₃FO₂
MW	78.04
InChIKey	QEWYKACRFQMRMB-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	0.0405
PSA	37.3
MR	13.5508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.14789
PM7_Total_Energy_ev	-1342.49815
PM7_Electronic_Energy_ev	-3658.06755
PM7_Dipole_Debye	2.57248
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.477
PM7_LUMO_Energy_ev	0.309
PM7_COSMO_Area_square_ang	99.73
PM7_COSMO_Volue_cubic_ang	82.27
PM7_Electron_Affinity_ev	-0.309
PM7_Ionization_Energy_ev	11.477
PM7_Energy_Gap_ev	11.786
PM7_Global_Hardness_ev	5.893
PM7_Global_Softness_ev	0.1696928559307653
PM7_Chemical_Potential_ev	-5.584
PM7_Electronigativity_ev	5.584
PM7_Back_Donation_Energy_ev	-1.47325
PM7_Electrophilicity_ev	2.6456012217885627
OPENEYE_Name	2-fluoroacetic acid
SMILES	C(=O)(CF)O
Canonical_SMILES	OC(=O)CF
InChI	1/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H
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:2,1,5,4,3/rA:8nCCOOFHHH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;
Duplicates	DB15202
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15202.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15202.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15202.sdf