(2E)-N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-furyl)acrylamide | C15H13NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H3EU
FormulaC15H13NO4
IUPAC InChI Key
DUBNFGOONLXJAJ-GQCTYLIASA-N
IUPAC InChI
InChI=1S/C15H13NO4/c17-15(6-4-12-2-1-7-18-12)16-9-11-3-5-13-14(8-11)20-10-19-13/h1-8H,9-10H2,(H,16,17)/b6-4+
IUPAC Name
N-(1,3-benzodioxol-5-ylmethyl)-3-furan-2-ylprop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-furan-2-ylprop-2-enamide
Common Name(2E)-N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-furyl)acrylamide
Canonical SMILES (Daylight)
O=C(/C=C/c1ccco1)NCc1ccc2c(c1)OCO2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247930
ChemSpider ID766855
ChEMBL ID 1569781
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) >500 500 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, 1:27:06 (hh:mm:ss)

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