Bistriflimide | C2F6NO4S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T4VI
FormulaC2F6NO4S2
IUPAC InChI Key
ZXMGHDIOOHOAAE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H
IUPAC Name
1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
Common NameBistriflimide
Canonical SMILES (Daylight)
FC(S(=O)(=O)NS(=O)(=O)C(F)(F)F)(F)F
Number of atoms15
Net Charge-1
Forcefieldmultiple
Molecule ID342138
ChemSpider ID138894
ChEMBL ID 1237184
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time4:30:04 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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