CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08969 (8594)

Formula C₄H₄F₆O

MW 182.07

InChIKey KGPPDNUWZNWPSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.1276

PSA 9.23

MR 22.809

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.44802

PM7_Total_Energy_ev -3635.46733

PM7_Electronic_Energy_ev -13291.27876

PM7_Dipole_Debye 3.96823

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.373

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 174.44

PM7_COSMO_Volue_cubic_ang 165.62

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 11.373

PM7_Energy_Gap_ev 11.364

PM7_Global_Hardness_ev 5.682

PM7_Global_Softness_ev 0.17599436818021824

PM7_Chemical_Potential_ev -5.691

PM7_Electronigativity_ev 5.691

PM7_Back_Donation_Energy_ev -1.4205

PM7_Electrophilicity_ev 2.8500071277719115

OPENEYE_Name 1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane

SMILES C(C(F)(F)F)OCC(F)(F)F

Canonical_SMILES FC(COCC(F)(F)F)(F)F

InChI 1/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2

InChI_3D 1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2

AuxInfo 1/0/N:1,2,3,4,6,7,8,9,10,11,5/E:(1,2)(3,4)(5,6,7,8,9,10)/rA:15nCCCCOFFFFFFHHHH/rB:;s1;s2;s1s2;s3;s3;s3;s4;s4;s4;s1;s1;s2;s2;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;1,1,0;1,-1,0;2,0,0;-3,-1,0;-3,1,0;-4,0,0;0,-.5,0;0,.5,0;-2,.5,0;-2,-.5,0;

Duplicates DB08969

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08969.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08969.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08969.sdf

Formula	C₄H₄F₆O
MW	182.07
InChIKey	KGPPDNUWZNWPSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.1276
PSA	9.23
MR	22.809
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.44802
PM7_Total_Energy_ev	-3635.46733
PM7_Electronic_Energy_ev	-13291.27876
PM7_Dipole_Debye	3.96823
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.373
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	174.44
PM7_COSMO_Volue_cubic_ang	165.62
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	11.373
PM7_Energy_Gap_ev	11.364
PM7_Global_Hardness_ev	5.682
PM7_Global_Softness_ev	0.17599436818021824
PM7_Chemical_Potential_ev	-5.691
PM7_Electronigativity_ev	5.691
PM7_Back_Donation_Energy_ev	-1.4205
PM7_Electrophilicity_ev	2.8500071277719115
OPENEYE_Name	1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane
SMILES	C(C(F)(F)F)OCC(F)(F)F
Canonical_SMILES	FC(COCC(F)(F)F)(F)F
InChI	1/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2
InChI_3D	1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2
AuxInfo	1/0/N:1,2,3,4,6,7,8,9,10,11,5/E:(1,2)(3,4)(5,6,7,8,9,10)/rA:15nCCCCOFFFFFFHHHH/rB:;s1;s2;s1s2;s3;s3;s3;s4;s4;s4;s1;s1;s2;s2;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;1,1,0;1,-1,0;2,0,0;-3,-1,0;-3,1,0;-4,0,0;0,-.5,0;0,.5,0;-2,.5,0;-2,-.5,0;
Duplicates	DB08969
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08969.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08969.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08969.sdf