CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11625 (9332)

Formula C₅F₁₂

MW 288.05

InChIKey NJCBUSHGCBERSK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 2

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 3.94

logP 4.0169

PSA 0

MR 26.951

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -594.83288

PM7_Total_Energy_ev -6203.34461

PM7_Electronic_Energy_ev -29702.17044

PM7_Dipole_Debye 0.18915

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.169

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 189.74

PM7_COSMO_Volue_cubic_ang 213.4

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 14.169

PM7_Energy_Gap_ev 13.818

PM7_Global_Hardness_ev 6.909

PM7_Global_Softness_ev 0.14473874656245478

PM7_Chemical_Potential_ev -7.26

PM7_Electronigativity_ev 7.26

PM7_Back_Donation_Energy_ev -1.72725

PM7_Electrophilicity_ev 3.8144159791576207

OPENEYE_Name 1,1,1,2,2,3,3,4,4,5,5,5-dodecafluoropentane

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

InChI 1/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17

InChI_3D 1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17

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

Duplicates DB11625

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11625.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11625.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11625.sdf

Formula	C₅F₁₂
MW	288.05
InChIKey	NJCBUSHGCBERSK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	2
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	3.94
logP	4.0169
PSA	0
MR	26.951
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-594.83288
PM7_Total_Energy_ev	-6203.34461
PM7_Electronic_Energy_ev	-29702.17044
PM7_Dipole_Debye	0.18915
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.169
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	189.74
PM7_COSMO_Volue_cubic_ang	213.4
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	14.169
PM7_Energy_Gap_ev	13.818
PM7_Global_Hardness_ev	6.909
PM7_Global_Softness_ev	0.14473874656245478
PM7_Chemical_Potential_ev	-7.26
PM7_Electronigativity_ev	7.26
PM7_Back_Donation_Energy_ev	-1.72725
PM7_Electrophilicity_ev	3.8144159791576207
OPENEYE_Name	1,1,1,2,2,3,3,4,4,5,5,5-dodecafluoropentane
SMILES	C(C(C(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(F)(F)F)(F)F)F
InChI	1/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17
InChI_3D	1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(2,3)(4,5)(6,7)(8,9,10,11)(12,13,14,15,16,17)/rA:17nCCCCCFFFFFFFFFFFF/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;-1,-1,0;-1,1,0;2,1,0;2,-1,0;3,0,0;-2,-1,0;-2,1,0;-3,0,0;
Duplicates	DB11625
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11625.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11625.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11625.sdf