C14H12O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PR6F
FormulaC14H12O7S
IUPAC InChI Key
HTYGAGDHIPRGDE-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C14H12O7S/c1-5-11(18)6-2-8(15)9(16)3-7(6)12(19)13(5)22-4-10(17)14(20)21/h2-3,10,15-17H,4H2,1H3,(H,20,21)/t10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H](CSC1=C(C)C(=O)c2c(C1=O)cc(c(c2)O)O)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID22792
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 Time17:39:12 (hh:mm:ss)

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