CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14629 (11916)

Formula C₄H₅F₃O₂

MW 142.08

InChIKey ZOWSJJBOQDKOHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.1118

PSA 26.3

MR 22.818

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.2241

PM7_Total_Energy_ev -2547.38479

PM7_Electronic_Energy_ev -9169.56553

PM7_Dipole_Debye 1.97882

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.44

PM7_LUMO_Energy_ev 0.361

PM7_COSMO_Area_square_ang 154.79

PM7_COSMO_Volue_cubic_ang 143.64

PM7_Electron_Affinity_ev -0.361

PM7_Ionization_Energy_ev 11.44

PM7_Energy_Gap_ev 11.801

PM7_Global_Hardness_ev 5.9005

PM7_Global_Softness_ev 0.16947716295229218

PM7_Chemical_Potential_ev -5.5395

PM7_Electronigativity_ev 5.5395

PM7_Back_Donation_Energy_ev -1.475125

PM7_Electrophilicity_ev 2.600293216676553

OPENEYE_Name 2,2,2-trifluoroethyl acetate

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

Canonical_SMILES CC(=O)OCC(F)(F)F

InChI 1/C4H5F3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3

InChI_3D 1S/C4H5F3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3

AuxInfo 1/0/N:2,3,1,4,7,8,9,5,6/E:(5,6,7)/rA:14nCCCCOOFFFHHHHH/rB:s1;;s3;d1;s1s3;s4;s4;s4;s2;s2;s2;s3;s3;/rC:;-.5,-.866,0;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,.866,0;-.366,3.0981,0;1.366,2.0981,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates DB14629

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14629.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14629.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14629.sdf

Formula	C₄H₅F₃O₂
MW	142.08
InChIKey	ZOWSJJBOQDKOHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.1118
PSA	26.3
MR	22.818
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.2241
PM7_Total_Energy_ev	-2547.38479
PM7_Electronic_Energy_ev	-9169.56553
PM7_Dipole_Debye	1.97882
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.44
PM7_LUMO_Energy_ev	0.361
PM7_COSMO_Area_square_ang	154.79
PM7_COSMO_Volue_cubic_ang	143.64
PM7_Electron_Affinity_ev	-0.361
PM7_Ionization_Energy_ev	11.44
PM7_Energy_Gap_ev	11.801
PM7_Global_Hardness_ev	5.9005
PM7_Global_Softness_ev	0.16947716295229218
PM7_Chemical_Potential_ev	-5.5395
PM7_Electronigativity_ev	5.5395
PM7_Back_Donation_Energy_ev	-1.475125
PM7_Electrophilicity_ev	2.600293216676553
OPENEYE_Name	2,2,2-trifluoroethyl acetate
SMILES	C(=O)(C)OCC(F)(F)F
Canonical_SMILES	CC(=O)OCC(F)(F)F
InChI	1/C4H5F3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3
InChI_3D	1S/C4H5F3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3
AuxInfo	1/0/N:2,3,1,4,7,8,9,5,6/E:(5,6,7)/rA:14nCCCCOOFFFHHHHH/rB:s1;;s3;d1;s1s3;s4;s4;s4;s2;s2;s2;s3;s3;/rC:;-.5,-.866,0;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,.866,0;-.366,3.0981,0;1.366,2.0981,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	DB14629
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14629.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14629.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14629.sdf