C13H21N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PH8O
FormulaC13H21N4O6
IUPAC InChI Key
DFRSMLTYXUADOY-ZKWXMUAHSA-N
IUPAC InChI
InChI=1S/C13H22N4O6/c1-6(11(21)14-4)16-13(23)9(5-10(19)20)17-12(22)7(2)15-8(3)18/h6-7,9H,5H2,1-4H3,(H,14,21)(H,15,18)(H,16,23)(H,17,22)(H,19,20)/t6-,7-,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CC(=O)[O-])C
Number of atoms44
Net Charge-1
Forcefieldmultiple
Molecule ID307269
Visibility Public
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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 Time3 days, 16:20:16 (hh:mm:ss)

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