4-(1,3-Benzodioxol-5-ylmethylene)-2-phenyl-1,3-oxazolidin-5-one | C17H13NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I0KW
FormulaC17H13NO4
IUPAC InChI Key
WWNBTZIIKMYAOS-LPDYGMJQSA-N
IUPAC InChI
InChI=1S/C17H13NO4/c19-17-13(18-16(22-17)12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)21-10-20-14/h1-9,16,18H,10H2/b13-8-/t16-/m1/s1
IUPAC Name
Common Name4-(1,3-Benzodioxol-5-ylmethylene)-2-phenyl-1,3-oxazolidin-5-one
Canonical SMILES (Daylight)
O=C1O[C@@H](N/C/1=C\c1ccc2c(c1)OCO2)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335313
ChemSpider ID334103
ChEMBL ID 1969871
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, 16:10:06 (hh:mm:ss)

ATB Pipeline Setting

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