C6H14N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8QWG
FormulaC6H14N3O2
IUPAC InChI Key
SEBKUTSDHRAVTA-BYPYZUCNSA-N
IUPAC InChI
InChI=1S/C6H14N3O2/c1-4(6(11)8-2)9-5(10)3-7/h4H,3H2,1-2,7H3,(H,8,11)(H,9,10)/t4-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3+]CC(=O)N[C@H](C(=O)NC)C
Number of atoms25
Net Charge1
Forcefieldmultiple
Molecule ID1189507
Visibility Public
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Format

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 Time1:48:07 (hh:mm:ss)

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