CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16292 (12979)

Formula C₁₀F₁₈

MW 462.11

InChIKey UWEYRJFJVCLAGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 0

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 5.01

logP 5.5126

PSA 0

MR 47.254

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -861.9511

PM7_Total_Energy_ev -9611.29531

PM7_Electronic_Energy_ev -63392.84854

PM7_Dipole_Debye 0.001

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -13.792

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 252.97

PM7_COSMO_Volue_cubic_ang 326.79

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 13.792

PM7_Energy_Gap_ev 12.836

PM7_Global_Hardness_ev 6.418

PM7_Global_Softness_ev 0.1558117793705204

PM7_Chemical_Potential_ev -7.374

PM7_Electronigativity_ev 7.374

PM7_Back_Donation_Energy_ev -1.6045

PM7_Electrophilicity_ev 4.236200997195388

OPENEYE_Name 1,1,2,2,3,3,4,4,4~{a},5,5,6,6,7,7,8,8,8~{a}-octadecafluorodecalin

SMILES C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F

Canonical_SMILES F[C@]12[C@](F)(C(F)(F)C(C(C2(F)F)(F)F)(F)F)C(F)(F)C(C(C1(F)F)(F)F)(F)F

InChI 1/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16

InChI_3D 1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16/t1-,2-

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/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)/rA:28nCCCCCCCCCCFFFFFFFFFFFFFFFFFF/rB:s1;s1;s1;s2;s2;s3;s4;s5s7;s6s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;.8679,1.5135,0;2.6012,1.5124,0;;3.4748,.0022,0;0,1.0057,0;3.4735,1.0079,0;2.6025,.5011,0;.8687,.5076,0;1.5096,-1.2647,0;.2257,-1.2643,0;3.2461,-1.2653,0;1.9613,-1.2652,0;.2236,2.2783,0;1.5122,2.2783,0;1.9555,2.276,0;3.2428,2.2794,0;-.3402,-.9403,0;-.985,.1727,0;4.4595,.1762,0;3.8163,-.9377,0;-.9845,.8302,0;-.3456,1.9441,0;3.8156,1.9476,0;4.4584,.8349,0;

Duplicates DB16292

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16292.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16292.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16292.sdf

Formula	C₁₀F₁₈
MW	462.11
InChIKey	UWEYRJFJVCLAGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	0
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	5.01
logP	5.5126
PSA	0
MR	47.254
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-861.9511
PM7_Total_Energy_ev	-9611.29531
PM7_Electronic_Energy_ev	-63392.84854
PM7_Dipole_Debye	0.001
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-13.792
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	252.97
PM7_COSMO_Volue_cubic_ang	326.79
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	13.792
PM7_Energy_Gap_ev	12.836
PM7_Global_Hardness_ev	6.418
PM7_Global_Softness_ev	0.1558117793705204
PM7_Chemical_Potential_ev	-7.374
PM7_Electronigativity_ev	7.374
PM7_Back_Donation_Energy_ev	-1.6045
PM7_Electrophilicity_ev	4.236200997195388
OPENEYE_Name	1,1,2,2,3,3,4,4,4~{a},5,5,6,6,7,7,8,8,8~{a}-octadecafluorodecalin
SMILES	C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F
Canonical_SMILES	F[C@]12[C@](F)(C(F)(F)C(C(C2(F)F)(F)F)(F)F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
InChI	1/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16
InChI_3D	1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16/t1-,2-
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/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)/rA:28nCCCCCCCCCCFFFFFFFFFFFFFFFFFF/rB:s1;s1;s1;s2;s2;s3;s4;s5s7;s6s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;.8679,1.5135,0;2.6012,1.5124,0;;3.4748,.0022,0;0,1.0057,0;3.4735,1.0079,0;2.6025,.5011,0;.8687,.5076,0;1.5096,-1.2647,0;.2257,-1.2643,0;3.2461,-1.2653,0;1.9613,-1.2652,0;.2236,2.2783,0;1.5122,2.2783,0;1.9555,2.276,0;3.2428,2.2794,0;-.3402,-.9403,0;-.985,.1727,0;4.4595,.1762,0;3.8163,-.9377,0;-.9845,.8302,0;-.3456,1.9441,0;3.8156,1.9476,0;4.4584,.8349,0;
Duplicates	DB16292
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16292.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16292.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16292.sdf