C6H15NO6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_MSZ
FormulaC6H15NO6S
IUPAC InChI Key
MXUBOKVLFIKJLV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H18NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h8-13H,1-5,7H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCC([NH2]CCS(O)(O)O)(CO)CO
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID6227
PDB hetId NES
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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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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Data

Current Processing StateCompleted
Total Processing Time9:32:44 (hh:mm:ss)

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