CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02828 (3099)

Formula C₅H₇FO₃

MW 134.11

InChIKey MBVLGMJBSFUHKW-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP 0.3898

PSA 54.37

MR 28.1718

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.90452

PM7_Total_Energy_ev -2060.57239

PM7_Electronic_Energy_ev -7908.39951

PM7_Dipole_Debye 2.30418

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.664

PM7_LUMO_Energy_ev 0.097

PM7_COSMO_Area_square_ang 161.13

PM7_COSMO_Volue_cubic_ang 151.82

PM7_Electron_Affinity_ev -0.097

PM7_Ionization_Energy_ev 10.664

PM7_Energy_Gap_ev 10.761

PM7_Global_Hardness_ev 5.3805

PM7_Global_Softness_ev 0.18585633305454882

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -1.345125

PM7_Electrophilicity_ev 2.594124361118855

OPENEYE_Name 5-fluoro-4-oxo-pentanoic acid

SMILES C(=O)(CCC(=O)O)CF

Canonical_SMILES OC(=O)CCC(=O)CF

InChI 1/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)

AuxInfo 1/1/N:3,5,4,1,2,9,6,7,8/E:(8,9)/F:3,5,4,1,2,9,6,8,7/rA:16nCCCCCOOOFHHHHHHH/rB:;s1;s1;s2s3;d1;d2;s2;s4;s3;s3;s4;s4;s5;s5;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-3.8971,0;

Duplicates DB02828

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02828.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02828.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02828.sdf

Formula	C₅H₇FO₃
MW	134.11
InChIKey	MBVLGMJBSFUHKW-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	0.3898
PSA	54.37
MR	28.1718
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.90452
PM7_Total_Energy_ev	-2060.57239
PM7_Electronic_Energy_ev	-7908.39951
PM7_Dipole_Debye	2.30418
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.664
PM7_LUMO_Energy_ev	0.097
PM7_COSMO_Area_square_ang	161.13
PM7_COSMO_Volue_cubic_ang	151.82
PM7_Electron_Affinity_ev	-0.097
PM7_Ionization_Energy_ev	10.664
PM7_Energy_Gap_ev	10.761
PM7_Global_Hardness_ev	5.3805
PM7_Global_Softness_ev	0.18585633305454882
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-1.345125
PM7_Electrophilicity_ev	2.594124361118855
OPENEYE_Name	5-fluoro-4-oxo-pentanoic acid
SMILES	C(=O)(CCC(=O)O)CF
Canonical_SMILES	OC(=O)CCC(=O)CF
InChI	1/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)
AuxInfo	1/1/N:3,5,4,1,2,9,6,7,8/E:(8,9)/F:3,5,4,1,2,9,6,8,7/rA:16nCCCCCOOOFHHHHHHH/rB:;s1;s1;s2s3;d1;d2;s2;s4;s3;s3;s4;s4;s5;s5;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-3.8971,0;
Duplicates	DB02828
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02828.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02828.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02828.sdf