C16H13F16O7S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QASC
FormulaC16H13F16O7S
IUPAC InChI Key
NUVUWVWITSAIGU-LURJTMIESA-N
IUPAC InChI
InChI=1S/C16H16F16O7S/c1-9(17,18)13(25,26)15(29,30)11(21,22)4-38-7(33)3-6(40(35,36)37)8(34)39-5-12(23,24)16(31,32)14(27,28)10(2,19)20/h6,35-37H,3-5H2,1-2H3/t6-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C[C@H](S(O)(O)O)C(=O)OCC(C(C(C(F)(F)C)(F)F)(F)F)(F)F)OCC(C(C(C(F)(F)C)(F)F)(F)F)(F)F
Number of atoms53
Net Charge-1
Forcefieldmultiple
Molecule ID331744
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:02:02 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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