C13H22N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VYF8
FormulaC13H22N4O4
IUPAC InChI Key
WXKGVHSSGIPUAB-OYNCUSHFSA-N
IUPAC InChI
InChI=1S/C13H22N4O4/c1-6-10(13(21)16-7(2)11(19)14-5)17-12(20)8(3)15-9(4)18/h6-8,10H,1H2,2-5H3,(H,14,19)(H,15,18)(H,16,21)(H,17,20)/t7-,8-,10+/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)C=C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1210663
Visibility Public
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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 Time2 days, 17:56:06 (hh:mm:ss)

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