C15H25N6O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WSY1
FormulaC15H25N6O4
IUPAC InChI Key
BIAYBVYCJMNPJW-AUTRQRHGSA-N
IUPAC InChI
InChI=1S/C15H26N6O4/c1-8(13(23)16-4)20-15(25)12(5-11-6-17-7-18-11)21-14(24)9(2)19-10(3)22/h6,8-9,12,17-18H,5,7H2,1-4H3,(H,16,23)(H,19,22)(H,20,25)(H,21,24)/t8-,9-,12-/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)Cc1[nH+]c[nH]c1)C
Number of atoms50
Net Charge1
Forcefieldmultiple
Molecule ID307280
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5 days, 6:34:08 (hh:mm:ss)

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