C13H23N5O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HVSC
FormulaC13H23N5O5
IUPAC InChI Key
KYQIKKWSTMGEQA-ACLDMZEESA-N
IUPAC InChI
InChI=1S/C13H23N5O5/c1-6(11(21)15-4)17-13(23)9(5-10(14)20)18-12(22)7(2)16-8(3)19/h6-7,9H,5H2,1-4H3,(H2,14,20)(H,15,21)(H,16,19)(H,17,23)(H,18,22)/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)N)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1210607
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2 days, 6:50:29 (hh:mm:ss)

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