C13H23N5O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MOUE
FormulaC13H23N5O6
IUPAC InChI Key
BBEUYPJGRYEYSV-XRRXOLGASA-N
IUPAC InChI
InChI=1S/C13H23N5O6/c1-5(11(22)15-4)17-13(24)8(9(20)10(14)21)18-12(23)6(2)16-7(3)19/h5-6,8-9,20H,1-4H3,(H2,14,21)(H,15,22)(H,16,19)(H,17,24)(H,18,23)/t5-,6-,8-,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H]([C@@H](C(=O)N)O)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID1210325
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 Time7:39:01 (hh:mm:ss)

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