CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38851 (12514)

Formula C₁₀F₂₂

MW 538.11

InChIKey BPHQIXJDBIHMLT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

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 2

XLogP3 0

XLogP 7.32

logP 7.1934

PSA 0

MR 51.686

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1076.75981

PM7_Total_Energy_ev -11474.6166

PM7_Electronic_Energy_ev -78424.84027

PM7_Dipole_Debye 0.04752

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.176

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 298.29

PM7_COSMO_Volue_cubic_ang 381.82

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 14.176

PM7_Energy_Gap_ev 13.651

PM7_Global_Hardness_ev 6.8255

PM7_Global_Softness_ev 0.14650941322980002

PM7_Chemical_Potential_ev -7.3505

PM7_Electronigativity_ev 7.3505

PM7_Back_Donation_Energy_ev -1.706375

PM7_Electrophilicity_ev 3.957940828510732

OPENEYE_Name 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane

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

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

InChI 1/C10F22/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32

InChI_3D 1S/C10F22/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32/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)(27,28,29,30,31,32)/rA:32nCCCCCCCCCCFFFFFFFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;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;4,1,0;4,-1,0;-4,-1,0;-4,1,0;-5,0,0;5,1,0;5,-1,0;6,0,0;

Duplicates ChEBI38851

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38851.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38851.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38851.sdf

Formula	C₁₀F₂₂
MW	538.11
InChIKey	BPHQIXJDBIHMLT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
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	2
XLogP3	0
XLogP	7.32
logP	7.1934
PSA	0
MR	51.686
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1076.75981
PM7_Total_Energy_ev	-11474.6166
PM7_Electronic_Energy_ev	-78424.84027
PM7_Dipole_Debye	0.04752
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.176
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	298.29
PM7_COSMO_Volue_cubic_ang	381.82
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	14.176
PM7_Energy_Gap_ev	13.651
PM7_Global_Hardness_ev	6.8255
PM7_Global_Softness_ev	0.14650941322980002
PM7_Chemical_Potential_ev	-7.3505
PM7_Electronigativity_ev	7.3505
PM7_Back_Donation_Energy_ev	-1.706375
PM7_Electrophilicity_ev	3.957940828510732
OPENEYE_Name	1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane
SMILES	C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F
InChI	1/C10F22/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32
InChI_3D	1S/C10F22/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32/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)(27,28,29,30,31,32)/rA:32nCCCCCCCCCCFFFFFFFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;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;4,1,0;4,-1,0;-4,-1,0;-4,1,0;-5,0,0;5,1,0;5,-1,0;6,0,0;
Duplicates	ChEBI38851
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38851.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38851.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38851.sdf