N-(2-Bromo-4-methylphenyl)-2-(4-morpholinyl)acetamide | C13H17BrN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EYH0
FormulaC13H17BrN2O2
IUPAC InChI Key
PMSVRKZIDVXHAH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17BrN2O2/c1-10-2-3-12(11(14)8-10)15-13(17)9-16-4-6-18-7-5-16/h2-3,8H,4-7,9H2,1H3,(H,15,17)
IUPAC Name
N-(2-bromo-4-methylphenyl)-2-morpholin-4-ylacetamide
Common NameN-(2-Bromo-4-methylphenyl)-2-(4-morpholinyl)acetamide
Canonical SMILES (Daylight)
Cc1ccc(c(c1)Br)NC(=O)CN1CCOCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326198
ChemSpider ID748481
ChEMBL ID 1490145
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, 7:38:12 (hh:mm:ss)

ATB Pipeline Setting

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