CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12477 (10241)

Formula C₁₀F₂₀

MW 500.11

InChIKey VLTXBOGHSBHSAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 30

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 2

XLogP3 0

XLogP 6.12

logP 6.5581

PSA 0

MR 49.172

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -976.75228

PM7_Total_Energy_ev -10543.23978

PM7_Electronic_Energy_ev -72776.44279

PM7_Dipole_Debye 0.51796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.097

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 262.33

PM7_COSMO_Volue_cubic_ang 342.56

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 14.097

PM7_Energy_Gap_ev 13.003

PM7_Global_Hardness_ev 6.5015

PM7_Global_Softness_ev 0.15381065907867414

PM7_Chemical_Potential_ev -7.5955

PM7_Electronigativity_ev 7.5955

PM7_Back_Donation_Energy_ev -1.625375

PM7_Electrophilicity_ev 4.436793066984542

OPENEYE_Name 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl]cyclohexane

SMILES C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)F

Canonical_SMILES FC(C(C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F

InChI 1/C10F20/c11-2(1(8(22,23)24,9(25,26)27)10(28,29)30)3(12,13)5(16,17)7(20,21)6(18,19)4(2,14)15

InChI_3D 1S/C10F20/c11-2(1(8(22,23)24,9(25,26)27)10(28,29)30)3(12,13)5(16,17)7(20,21)6(18,19)4(2,14)15

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30/E:(3,4)(5,6)(8,9,10)(12,13,14,15)(16,17,18,19)(20,21)(22,23,24,25,26,27,28,29,30)/rA:30nCCCCCCCCCCFFFFFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;1.8902,-.6996,0;.3569,-1.9837,0;1.7656,-2.1083,0;-.642,-.7667,0;-1.2077,-.4429,0;-1.8525,.6702,0;1.8525,.6702,0;1.2077,-.4429,0;-1.852,1.3271,0;-1.2132,2.441,0;1.2132,2.441,0;1.852,1.3271,0;-.6443,2.7752,0;.6443,2.7752,0;1.2482,.067,0;2.5323,-1.4663,0;2.6569,-.0576,0;.999,-2.7504,0;-.2851,-1.217,0;-.4098,-2.6258,0;2.5323,-1.4663,0;.999,-2.7504,0;2.4077,-2.875,0;

Duplicates DB12477

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12477.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12477.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12477.sdf

Formula	C₁₀F₂₀
MW	500.11
InChIKey	VLTXBOGHSBHSAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	30
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	2
XLogP3	0
XLogP	6.12
logP	6.5581
PSA	0
MR	49.172
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-976.75228
PM7_Total_Energy_ev	-10543.23978
PM7_Electronic_Energy_ev	-72776.44279
PM7_Dipole_Debye	0.51796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.097
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	262.33
PM7_COSMO_Volue_cubic_ang	342.56
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	14.097
PM7_Energy_Gap_ev	13.003
PM7_Global_Hardness_ev	6.5015
PM7_Global_Softness_ev	0.15381065907867414
PM7_Chemical_Potential_ev	-7.5955
PM7_Electronigativity_ev	7.5955
PM7_Back_Donation_Energy_ev	-1.625375
PM7_Electrophilicity_ev	4.436793066984542
OPENEYE_Name	1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl]cyclohexane
SMILES	C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)F
Canonical_SMILES	FC(C(C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F
InChI	1/C10F20/c11-2(1(8(22,23)24,9(25,26)27)10(28,29)30)3(12,13)5(16,17)7(20,21)6(18,19)4(2,14)15
InChI_3D	1S/C10F20/c11-2(1(8(22,23)24,9(25,26)27)10(28,29)30)3(12,13)5(16,17)7(20,21)6(18,19)4(2,14)15
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30/E:(3,4)(5,6)(8,9,10)(12,13,14,15)(16,17,18,19)(20,21)(22,23,24,25,26,27,28,29,30)/rA:30nCCCCCCCCCCFFFFFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;1.8902,-.6996,0;.3569,-1.9837,0;1.7656,-2.1083,0;-.642,-.7667,0;-1.2077,-.4429,0;-1.8525,.6702,0;1.8525,.6702,0;1.2077,-.4429,0;-1.852,1.3271,0;-1.2132,2.441,0;1.2132,2.441,0;1.852,1.3271,0;-.6443,2.7752,0;.6443,2.7752,0;1.2482,.067,0;2.5323,-1.4663,0;2.6569,-.0576,0;.999,-2.7504,0;-.2851,-1.217,0;-.4098,-2.6258,0;2.5323,-1.4663,0;.999,-2.7504,0;2.4077,-2.875,0;
Duplicates	DB12477
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12477.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12477.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12477.sdf