6-Hydroxyhexanamide | C6H13NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MXAL
FormulaC6H13NO2
IUPAC InChI Key
DEYMOQSHMQAAFX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H13NO2/c7-6(9)4-2-1-3-5-8/h8H,1-5H2,(H2,7,9)
IUPAC Name
6-hydroxyhexanamide
Common Name6-Hydroxyhexanamide
Canonical SMILES (Daylight)
OCCCCCC(=O)N
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID38562
ChemSpider ID9990047
ChEMBL ID 172228
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 2000 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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7:38:26 (hh:mm:ss)

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