(2E)-3-(3-Chlorophenyl)-N-(3-methoxypropyl)acrylamide | C13H16ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GZC2
FormulaC13H16ClNO2
IUPAC InChI Key
XRCUVMHEQPENRU-VOTSOKGWSA-N
IUPAC InChI
InChI=1S/C13H16ClNO2/c1-17-9-3-8-15-13(16)7-6-11-4-2-5-12(14)10-11/h2,4-7,10H,3,8-9H2,1H3,(H,15,16)/b7-6+
IUPAC Name
(E)-3-(3-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide 3-(3-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
Common Name(2E)-3-(3-Chlorophenyl)-N-(3-methoxypropyl)acrylamide
Canonical SMILES (Daylight)
COCCCNC(=O)/C=C/c1cccc(c1)Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248087
ChemSpider ID1621942
ChEMBL ID 1575580
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, 9:25:15 (hh:mm:ss)

ATB Pipeline Setting

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