C6H11NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MK3F
FormulaC6H11NO2
IUPAC InChI Key
GMCUWRVCYJUXPS-FNORWQNLSA-N
IUPAC InChI
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h7H,2-4H2,1H3,(H,8,9)/b7-5+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCC(=N)CC
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID1043108
Visibility Public
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Format

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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Fragment-Based Charges

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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 Time2 days, 16:58:26 (hh:mm:ss)

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