C10H16N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XGHU
FormulaC10H16N3O5
IUPAC InChI Key
BALLJDWBMKIZEF-FSPLSTOPSA-N
IUPAC InChI
InChI=1S/C10H17N3O5/c1-5(12-6(2)14)9(16)13-7(10(17)18)3-4-8(11)15/h5,7H,3-4H2,1-2H3,(H2,11,15)(H,12,14)(H,13,16)(H,17,18)/t5-,7-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=O)CC[C@@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)C)C
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID1187939
Visibility Public
Molecule Tags

Format

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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 Time6:08:46 (hh:mm:ss)

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