CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48511 (14035)

Formula CHF₃O₃S

MW 150.08

InChIKey ITMCEJHCFYSIIV-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 1.4748

PSA 62.75

MR 17.6478

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.24795

PM7_Total_Energy_ev -2596.12202

PM7_Electronic_Energy_ev -8492.56541

PM7_Dipole_Debye 2.02685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.487

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 129.87

PM7_COSMO_Volue_cubic_ang 120.98

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 12.487

PM7_Energy_Gap_ev 11.19

PM7_Global_Hardness_ev 5.595

PM7_Global_Softness_ev 0.17873100983020554

PM7_Chemical_Potential_ev -6.892

PM7_Electronigativity_ev 6.892

PM7_Back_Donation_Energy_ev -1.39875

PM7_Electrophilicity_ev 4.24483145665773

OPENEYE_Name trifluoromethanesulfonic acid

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)/f/h5H

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:1,5,6,7,4,2,3,8/E:(2,3,4)(6,7)/CRV:8.6/rA:9nCOOOFFFSH/rB:;;;s1;s1;s1;s1d2d3s4;s4;/rC:;-1,-1,0;-1,1,0;-2,0,0;1,0,0;0,-1,0;0,1,0;-1,0,0;-2.25,-.433,0;

Duplicates ChEBI48511;ChEBI195491_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48511.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48511.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48511.sdf

Formula	CHF₃O₃S
MW	150.08
InChIKey	ITMCEJHCFYSIIV-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	1.4748
PSA	62.75
MR	17.6478
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.24795
PM7_Total_Energy_ev	-2596.12202
PM7_Electronic_Energy_ev	-8492.56541
PM7_Dipole_Debye	2.02685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.487
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	129.87
PM7_COSMO_Volue_cubic_ang	120.98
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	12.487
PM7_Energy_Gap_ev	11.19
PM7_Global_Hardness_ev	5.595
PM7_Global_Softness_ev	0.17873100983020554
PM7_Chemical_Potential_ev	-6.892
PM7_Electronigativity_ev	6.892
PM7_Back_Donation_Energy_ev	-1.39875
PM7_Electrophilicity_ev	4.24483145665773
OPENEYE_Name	trifluoromethanesulfonic acid
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)/f/h5H
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:1,5,6,7,4,2,3,8/E:(2,3,4)(6,7)/CRV:8.6/rA:9nCOOOFFFSH/rB:;;;s1;s1;s1;s1d2d3s4;s4;/rC:;-1,-1,0;-1,1,0;-2,0,0;1,0,0;0,-1,0;0,1,0;-1,0,0;-2.25,-.433,0;
Duplicates	ChEBI48511;ChEBI195491_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48511.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48511.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48511.sdf