CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188694 (102996)

Formula C₁₅H₁₄F₂O₆S₂

MW 392.39

InChIKey CGBNQCIQYFEUNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 5.3603

PSA 103.5

MR 86.792

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.00133

PM7_Total_Energy_ev -5087.35424

PM7_Electronic_Energy_ev -33594.02898

PM7_Dipole_Debye 5.18205

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 353.1

PM7_COSMO_Volue_cubic_ang 401.23

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 8.712

PM7_Global_Hardness_ev 4.356

PM7_Global_Softness_ev 0.2295684113865932

PM7_Chemical_Potential_ev -5.332

PM7_Electronigativity_ev 5.332

PM7_Back_Donation_Energy_ev -1.089

PM7_Electrophilicity_ev 3.2633406795224977

OPENEYE_Name 1-fluorosulfonyloxy-4-[1-(4-fluorosulfonyloxyphenyl)-1-methyl-ethyl]benzene

SMILES c1cc(ccc1C(c2ccc(cc2)OS(=O)(=O)F)(C)C)OS(=O)(=O)F

Canonical_SMILES CC(c1ccc(cc1)OS(=O)(=O)F)(c1ccc(cc1)OS(=O)(=O)F)C

InChI 1/C15H14F2O6S2/c1-15(2,11-3-7-13(8-4-11)22-24(16,18)19)12-5-9-14(10-6-12)23-25(17,20)21/h3-10H,1-2H3

InChI_3D 1S/C15H14F2O6S2/c1-15(2,11-3-7-13(8-4-11)22-24(16,18)19)12-5-9-14(10-6-12)23-25(17,20)21/h3-10H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,22,23,16,17,18,19,20,21,24,25/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:24.6,25.6/rA:39nCCCCCCCCCCCCCCCOOOOOOFFSSHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s10s13s14;;;;;s11;s12;;;d16d17s20s22;d18d19s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;1,-1,0;-1,-1,0;0,-1,0;-.366,5.1264,0;-1.366,3.3944,0;.366,-7.8764,0;1.366,-6.1444,0;0,3.7604,0;0,-6.5104,0;-1.7321,4.7604,0;1.7321,-7.5104,0;-.866,4.2604,0;.866,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;

Duplicates ChEBI188694

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188694.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188694.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188694.sdf

Formula	C₁₅H₁₄F₂O₆S₂
MW	392.39
InChIKey	CGBNQCIQYFEUNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	5.3603
PSA	103.5
MR	86.792
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.00133
PM7_Total_Energy_ev	-5087.35424
PM7_Electronic_Energy_ev	-33594.02898
PM7_Dipole_Debye	5.18205
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	353.1
PM7_COSMO_Volue_cubic_ang	401.23
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	8.712
PM7_Global_Hardness_ev	4.356
PM7_Global_Softness_ev	0.2295684113865932
PM7_Chemical_Potential_ev	-5.332
PM7_Electronigativity_ev	5.332
PM7_Back_Donation_Energy_ev	-1.089
PM7_Electrophilicity_ev	3.2633406795224977
OPENEYE_Name	1-fluorosulfonyloxy-4-[1-(4-fluorosulfonyloxyphenyl)-1-methyl-ethyl]benzene
SMILES	c1cc(ccc1C(c2ccc(cc2)OS(=O)(=O)F)(C)C)OS(=O)(=O)F
Canonical_SMILES	CC(c1ccc(cc1)OS(=O)(=O)F)(c1ccc(cc1)OS(=O)(=O)F)C
InChI	1/C15H14F2O6S2/c1-15(2,11-3-7-13(8-4-11)22-24(16,18)19)12-5-9-14(10-6-12)23-25(17,20)21/h3-10H,1-2H3
InChI_3D	1S/C15H14F2O6S2/c1-15(2,11-3-7-13(8-4-11)22-24(16,18)19)12-5-9-14(10-6-12)23-25(17,20)21/h3-10H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,22,23,16,17,18,19,20,21,24,25/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:24.6,25.6/rA:39nCCCCCCCCCCCCCCCOOOOOOFFSSHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s10s13s14;;;;;s11;s12;;;d16d17s20s22;d18d19s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;1,-1,0;-1,-1,0;0,-1,0;-.366,5.1264,0;-1.366,3.3944,0;.366,-7.8764,0;1.366,-6.1444,0;0,3.7604,0;0,-6.5104,0;-1.7321,4.7604,0;1.7321,-7.5104,0;-.866,4.2604,0;.866,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;
Duplicates	ChEBI188694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188694.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188694.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188694.sdf