CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48547 (14046)

Formula CF₃O₃S

MW 149.07

InChIKey ITMCEJHCFYSIIV-XZFATCMZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 9

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP 1.4748

PSA 62.75

MR 17.6478

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.34186

PM7_Total_Energy_ev -2585.36002

PM7_Electronic_Energy_ev -8253.68278

PM7_Dipole_Debye 4.89462

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -6.384

PM7_LUMO_Energy_ev 4.677

PM7_COSMO_Area_square_ang 127.84

PM7_COSMO_Volue_cubic_ang 118.38

PM7_Electron_Affinity_ev -4.677

PM7_Ionization_Energy_ev 6.384

PM7_Energy_Gap_ev 11.061

PM7_Global_Hardness_ev 5.5305

PM7_Global_Softness_ev 0.1808154778049001

PM7_Chemical_Potential_ev -0.8535

PM7_Electronigativity_ev 0.8535

PM7_Back_Donation_Energy_ev -1.382625

PM7_Electrophilicity_ev 0.0658586248982913

OPENEYE_Name trifluoromethanesulfonate

SMILES C(F)(F)(F)S(=O)(=O)[O-]

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

InChI 1/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/p-1/fCF3O3S/q-1

InChI_3D 1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)

AuxInfo 1/1/N:1,5,6,7,2,3,4,8/E:(2,3,4)(5,6,7)/F:m/E:m/CRV:8.6/rA:8nCO-OOFFFS/rB:;;;s1;s1;s1;s1s2d3d4;/rC:;-2,0,0;-1,-1,0;-1,1,0;1,0,0;0,-1,0;0,1,0;-1,0,0;

Duplicates ChEBI48547

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48547.sdf

Formula	CF₃O₃S
MW	149.07
InChIKey	ITMCEJHCFYSIIV-XZFATCMZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	9
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	1.4748
PSA	62.75
MR	17.6478
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.34186
PM7_Total_Energy_ev	-2585.36002
PM7_Electronic_Energy_ev	-8253.68278
PM7_Dipole_Debye	4.89462
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-6.384
PM7_LUMO_Energy_ev	4.677
PM7_COSMO_Area_square_ang	127.84
PM7_COSMO_Volue_cubic_ang	118.38
PM7_Electron_Affinity_ev	-4.677
PM7_Ionization_Energy_ev	6.384
PM7_Energy_Gap_ev	11.061
PM7_Global_Hardness_ev	5.5305
PM7_Global_Softness_ev	0.1808154778049001
PM7_Chemical_Potential_ev	-0.8535
PM7_Electronigativity_ev	0.8535
PM7_Back_Donation_Energy_ev	-1.382625
PM7_Electrophilicity_ev	0.0658586248982913
OPENEYE_Name	trifluoromethanesulfonate
SMILES	C(F)(F)(F)S(=O)(=O)[O-]
Canonical_SMILES	FC(S(=O)(=O)O)(F)F
InChI	1/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/p-1/fCF3O3S/q-1
InChI_3D	1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)
AuxInfo	1/1/N:1,5,6,7,2,3,4,8/E:(2,3,4)(5,6,7)/F:m/E:m/CRV:8.6/rA:8nCO-OOFFFS/rB:;;;s1;s1;s1;s1s2d3d4;/rC:;-2,0,0;-1,-1,0;-1,1,0;1,0,0;0,-1,0;0,1,0;-1,0,0;
Duplicates	ChEBI48547
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48547.sdf