C9H19N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V973
FormulaC9H19N4O3
IUPAC InChI Key
GDXWUBFJDCWTAV-WDSKDSINSA-N
IUPAC InChI
InChI=1S/C9H19N4O3/c1-5(8(15)12-2)13-9(16)6(10)3-4-7(11)14/h5-6H,3-4H2,1-2,10H3,(H2,11,14)(H,12,15)(H,13,16)/t5-,6-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)NC)NC(=O)[C@@H]([NH3+])CCC(=O)N
Number of atoms35
Net Charge1
Forcefieldmultiple
Molecule ID1187929
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 Time5:14:37 (hh:mm:ss)

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