(2E)-3-(4-Methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)acrylamide | C14H14N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VBNU
FormulaC14H14N2O3
IUPAC InChI Key
BGONPMPNASDXNB-VMPITWQZSA-N
IUPAC InChI
InChI=1S/C14H14N2O3/c1-10-9-13(16-19-10)15-14(17)8-5-11-3-6-12(18-2)7-4-11/h3-9H,1-2H3,(H,15,16,17)/b8-5+
IUPAC Name
3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide (E)-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
Common Name(2E)-3-(4-Methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)acrylamide
Canonical SMILES (Daylight)
COc1ccc(cc1)/C=C/C(=O)Nc1noc(c1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247967
ChemSpider ID658500
ChEMBL ID 1571241
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 Time2 days, 18:13:09 (hh:mm:ss)

ATB Pipeline Setting

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