C7H16N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)2T2C
FormulaC7H16N3O2
IUPAC InChI Key
RGRCAHXCXXSDPE-WHFBIAKZSA-N
IUPAC InChI
InChI=1S/C7H16N3O2/c1-4(8)6(11)10-5(2)7(12)9-3/h4-5H,1-3,8H3,(H,9,12)(H,10,11)/t4-,5-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C
Number of atoms28
Net Charge1
Forcefieldmultiple
Molecule ID543788
Visibility Public
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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 day, 5:42:54 (hh:mm:ss)

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