CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12821 (10593)

Formula C₄F₁₀

MW 238.04

InChIKey KAVGMUDTWQVPDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 1

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 3.26

logP 3.3816

PSA 0

MR 22.004

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -498.54925

PM7_Total_Energy_ev -5149.09286

PM7_Electronic_Energy_ev -21695.64326

PM7_Dipole_Debye 0.0022

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -13.973

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 168.43

PM7_COSMO_Volue_cubic_ang 177.74

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 13.973

PM7_Energy_Gap_ev 13.602

PM7_Global_Hardness_ev 6.801

PM7_Global_Softness_ev 0.14703720041170415

PM7_Chemical_Potential_ev -7.172

PM7_Electronigativity_ev 7.172

PM7_Back_Donation_Energy_ev -1.70025

PM7_Electrophilicity_ev 3.7816191736509337

OPENEYE_Name 1,1,1,2,2,3,3,4,4,4-decafluorobutane

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

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

InChI 1/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14

InChI_3D 1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12,13,14)/rA:14nCCCCFFFFFFFFFF/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;1,0,0;-1,0,0;2,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;-1,-1,0;-1,1,0;-2,0,0;2,1,0;2,-1,0;3,0,0;

Duplicates DB12821

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12821.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12821.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12821.sdf

Formula	C₄F₁₀
MW	238.04
InChIKey	KAVGMUDTWQVPDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	1
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	3.26
logP	3.3816
PSA	0
MR	22.004
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-498.54925
PM7_Total_Energy_ev	-5149.09286
PM7_Electronic_Energy_ev	-21695.64326
PM7_Dipole_Debye	0.0022
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-13.973
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	168.43
PM7_COSMO_Volue_cubic_ang	177.74
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	13.973
PM7_Energy_Gap_ev	13.602
PM7_Global_Hardness_ev	6.801
PM7_Global_Softness_ev	0.14703720041170415
PM7_Chemical_Potential_ev	-7.172
PM7_Electronigativity_ev	7.172
PM7_Back_Donation_Energy_ev	-1.70025
PM7_Electrophilicity_ev	3.7816191736509337
OPENEYE_Name	1,1,1,2,2,3,3,4,4,4-decafluorobutane
SMILES	C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F
Canonical_SMILES	FC(C(C(F)(F)F)(F)F)(C(F)(F)F)F
InChI	1/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
InChI_3D	1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12,13,14)/rA:14nCCCCFFFFFFFFFF/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;1,0,0;-1,0,0;2,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;-1,-1,0;-1,1,0;-2,0,0;2,1,0;2,-1,0;3,0,0;
Duplicates	DB12821
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12821.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12821.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12821.sdf