C13H22N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)329J
FormulaC13H22N4O5
IUPAC InChI Key
ARZCGUCSEGZONL-NRPADANISA-N
IUPAC InChI
InChI=1S/C13H22N4O5/c1-7(11(20)14-4)16-13(22)10(5-6-18)17-12(21)8(2)15-9(3)19/h6-8,10H,5H2,1-4H3,(H,14,20)(H,15,19)(H,16,22)(H,17,21)/t7-,8-,10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=CC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1210359
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time18:30:44 (hh:mm:ss)

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