CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15997 (12713)

Formula C₈F₁₈

MW 438.09

InChIKey YVBBRRALBYAZBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

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 1

XLogP3 0

XLogP 5.97

logP 5.9228

PSA 0

MR 41.792

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -883.98989

PM7_Total_Energy_ev -9366.10982

PM7_Electronic_Energy_ev -57264.54546

PM7_Dipole_Debye 0.30652

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.173

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 254.64

PM7_COSMO_Volue_cubic_ang 313.56

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 14.173

PM7_Energy_Gap_ev 13.691

PM7_Global_Hardness_ev 6.8455

PM7_Global_Softness_ev 0.14608136732159813

PM7_Chemical_Potential_ev -7.3275

PM7_Electronigativity_ev 7.3275

PM7_Back_Donation_Energy_ev -1.711375

PM7_Electrophilicity_ev 3.9217191037908115

OPENEYE_Name 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane

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

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

InChI 1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26

InChI_3D 1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24,25,26)/rA:26nCCCCCCCCFFFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;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;3,1,0;3,-1,0;-3,-1,0;-3,1,0;-4,0,0;4,1,0;4,-1,0;5,0,0;

Duplicates DB15997

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15997.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15997.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15997.sdf

Formula	C₈F₁₈
MW	438.09
InChIKey	YVBBRRALBYAZBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
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	1
XLogP3	0
XLogP	5.97
logP	5.9228
PSA	0
MR	41.792
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-883.98989
PM7_Total_Energy_ev	-9366.10982
PM7_Electronic_Energy_ev	-57264.54546
PM7_Dipole_Debye	0.30652
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.173
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	254.64
PM7_COSMO_Volue_cubic_ang	313.56
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	14.173
PM7_Energy_Gap_ev	13.691
PM7_Global_Hardness_ev	6.8455
PM7_Global_Softness_ev	0.14608136732159813
PM7_Chemical_Potential_ev	-7.3275
PM7_Electronigativity_ev	7.3275
PM7_Back_Donation_Energy_ev	-1.711375
PM7_Electrophilicity_ev	3.9217191037908115
OPENEYE_Name	1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
SMILES	C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
InChI	1/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26
InChI_3D	1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24,25,26)/rA:26nCCCCCCCCFFFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;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;3,1,0;3,-1,0;-3,-1,0;-3,1,0;-4,0,0;4,1,0;4,-1,0;5,0,0;
Duplicates	DB15997
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15997.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15997.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15997.sdf