CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09531 (9013)

Formula C₆F₁₄

MW 338.06

InChIKey ZJIJAJXFLBMLCK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 4.6522

PSA 0

MR 31.898

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -691.35875

PM7_Total_Energy_ev -7257.60702

PM7_Electronic_Energy_ev -38257.49426

PM7_Dipole_Debye 0.02545

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.167

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 211.52

PM7_COSMO_Volue_cubic_ang 247.22

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 14.167

PM7_Energy_Gap_ev 13.766

PM7_Global_Hardness_ev 6.883

PM7_Global_Softness_ev 0.1452854859799506

PM7_Chemical_Potential_ev -7.284

PM7_Electronigativity_ev 7.284

PM7_Back_Donation_Energy_ev -1.72075

PM7_Electrophilicity_ev 3.854181025715531

OPENEYE_Name 1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane

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

Canonical_SMILES FC(C(C(F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F

InChI 1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20

InChI_3D 1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18,19,20)/rA:20nCCCCCCFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;-1,-1,0;-1,1,0;2,1,0;2,-1,0;-2,-1,0;-2,1,0;-3,0,0;3,1,0;3,-1,0;4,0,0;

Duplicates DB09531

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09531.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09531.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09531.sdf

Formula	C₆F₁₄
MW	338.06
InChIKey	ZJIJAJXFLBMLCK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	4.6522
PSA	0
MR	31.898
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-691.35875
PM7_Total_Energy_ev	-7257.60702
PM7_Electronic_Energy_ev	-38257.49426
PM7_Dipole_Debye	0.02545
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.167
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	211.52
PM7_COSMO_Volue_cubic_ang	247.22
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	14.167
PM7_Energy_Gap_ev	13.766
PM7_Global_Hardness_ev	6.883
PM7_Global_Softness_ev	0.1452854859799506
PM7_Chemical_Potential_ev	-7.284
PM7_Electronigativity_ev	7.284
PM7_Back_Donation_Energy_ev	-1.72075
PM7_Electrophilicity_ev	3.854181025715531
OPENEYE_Name	1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
SMILES	C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(C(F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F
InChI	1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20
InChI_3D	1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18,19,20)/rA:20nCCCCCCFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;-1,-1,0;-1,1,0;2,1,0;2,-1,0;-2,-1,0;-2,1,0;-3,0,0;3,1,0;3,-1,0;4,0,0;
Duplicates	DB09531
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09531.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09531.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09531.sdf