CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48509 (14034)

Formula C₂F₆O₅S₂

MW 282.14

InChIKey WJKHJLXJJJATHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.8638

PSA 94.27

MR 31.123

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.95965

PM7_Total_Energy_ev -4869.64044

PM7_Electronic_Energy_ev -22208.45948

PM7_Dipole_Debye 2.3407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.689

PM7_LUMO_Energy_ev -2.107

PM7_COSMO_Area_square_ang 196.75

PM7_COSMO_Volue_cubic_ang 210.72

PM7_Electron_Affinity_ev 2.107

PM7_Ionization_Energy_ev 12.689

PM7_Energy_Gap_ev 10.582

PM7_Global_Hardness_ev 5.291

PM7_Global_Softness_ev 0.189000189000189

PM7_Chemical_Potential_ev -7.398

PM7_Electronigativity_ev 7.398

PM7_Back_Donation_Energy_ev -1.32275

PM7_Electrophilicity_ev 5.17202835002835

OPENEYE_Name trifluoromethylsulfonyl trifluoromethanesulfonate

SMILES C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F

Canonical_SMILES FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F

InChI 1/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8

InChI_3D 1S/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8

AuxInfo 1/0/N:1,2,8,9,10,11,12,13,3,4,5,6,7,14,15/E:(1,2)(3,4,5,6,7,8)(9,10,11,12)(14,15)/CRV:14.6,15.6/rA:15nCCOOOOOFFFFFFSS/rB:;;;;;;s1;s1;s1;s2;s2;s2;s1d3d4s7;s2d5d6s7;/rC:;-4,0,0;-1,-1,0;-1,1,0;-3,1,0;-3,-1,0;-2,0,0;1,0,0;0,-1,0;0,1,0;-5,0,0;-4,1,0;-4,-1,0;-1,0,0;-3,0,0;

Duplicates ChEBI48509

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48509.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48509.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48509.sdf

Formula	C₂F₆O₅S₂
MW	282.14
InChIKey	WJKHJLXJJJATHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.8638
PSA	94.27
MR	31.123
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.95965
PM7_Total_Energy_ev	-4869.64044
PM7_Electronic_Energy_ev	-22208.45948
PM7_Dipole_Debye	2.3407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.689
PM7_LUMO_Energy_ev	-2.107
PM7_COSMO_Area_square_ang	196.75
PM7_COSMO_Volue_cubic_ang	210.72
PM7_Electron_Affinity_ev	2.107
PM7_Ionization_Energy_ev	12.689
PM7_Energy_Gap_ev	10.582
PM7_Global_Hardness_ev	5.291
PM7_Global_Softness_ev	0.189000189000189
PM7_Chemical_Potential_ev	-7.398
PM7_Electronigativity_ev	7.398
PM7_Back_Donation_Energy_ev	-1.32275
PM7_Electrophilicity_ev	5.17202835002835
OPENEYE_Name	trifluoromethylsulfonyl trifluoromethanesulfonate
SMILES	C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F
Canonical_SMILES	FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F
InChI	1/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8
InChI_3D	1S/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8
AuxInfo	1/0/N:1,2,8,9,10,11,12,13,3,4,5,6,7,14,15/E:(1,2)(3,4,5,6,7,8)(9,10,11,12)(14,15)/CRV:14.6,15.6/rA:15nCCOOOOOFFFFFFSS/rB:;;;;;;s1;s1;s1;s2;s2;s2;s1d3d4s7;s2d5d6s7;/rC:;-4,0,0;-1,-1,0;-1,1,0;-3,1,0;-3,-1,0;-2,0,0;1,0,0;0,-1,0;0,1,0;-5,0,0;-4,1,0;-4,-1,0;-1,0,0;-3,0,0;
Duplicates	ChEBI48509
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48509.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48509.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48509.sdf