3-[(2-Acetoxyethoxy)methyl]-2,1,3-benzothiadiazin-4(1H)-one2,2-dioxide | C12H14N2O6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HERU
FormulaC12H14N2O6S
IUPAC InChI Key
BJWSEASFGRQKNH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H14N2O6S/c1-9(15)20-7-6-19-8-14-12(16)10-4-2-3-5-11(10)13-21(14,17)18/h2-5,13H,6-8H2,1H3
IUPAC Name
2-[(2,2,4-trioxo-1H-benzo[d][1,2,6]thiadiazin-3-yl)methoxy]ethyl acetate
Common Name3-[(2-Acetoxyethoxy)methyl]-2,1,3-benzothiadiazin-4(1H)-one2,2-dioxide
Canonical SMILES (Daylight)
CC(=O)OCCOCN1S(=O)(=O)Nc2ccccc2C1=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303870
ChemSpider ID432030
ChEMBL ID 15667
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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 15:10:43 (hh:mm:ss)

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