C7H16N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2S48
FormulaC7H16N3O3
IUPAC InChI Key
RJHNIEYYNDPRQG-WHFBIAKZSA-N
IUPAC InChI
InChI=1S/C7H16N3O3/c1-4(6(12)9-2)10-7(13)5(8)3-11/h4-5,11H,3H2,1-2,8H3,(H,9,12)(H,10,13)/t4-,5-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)NC)NC(=O)[C@@H]([NH3+])CO
Number of atoms29
Net Charge1
Forcefieldmultiple
Molecule ID1191546
Visibility Public
Molecule Tags

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 Time3:43:15 (hh:mm:ss)

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