(1,1-Dioxido-4-oxo-4H-thiochromen-3-yl)methylformate | C11H8O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XAS4
FormulaC11H8O5S
IUPAC InChI Key
HHPUBUQZBKTVSS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H8O5S/c12-7-16-5-8-6-17(14,15)10-4-2-1-3-9(10)11(8)13/h1-4,6-7H,5H2
IUPAC Name
Common Name(1,1-Dioxido-4-oxo-4H-thiochromen-3-yl)methylformate
Canonical SMILES (Daylight)
O=COCC1=CS(=O)(=O)c2c(C1=O)cccc2
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID73693
ChemSpider ID23239383
ChEMBL ID 171488
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:

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Data

Current Processing StateCompleted
Total Processing Time14:35:00 (hh:mm:ss)

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