C11H9O3SNa | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y5U5
FormulaC11H9O3SNa
IUPAC InChI Key
GQEBDPLFKXSQSV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H13O3S.Na/c12-15(13,14)8-9-5-6-10-3-1-2-4-11(10)7-9;/h1-7,9,12-14H,8H2;
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]S(=O)(=O)Cc1ccc2c(c1)cccc2.[Na+]
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID103518
ChEMBL ID 113083
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 Time9:16:31 (hh:mm:ss)

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