C15H23N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9155
FormulaC15H23N5O4
IUPAC InChI Key
NYQBCTKCXMDPDJ-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C15H23N5O4/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(21)16-17-14(22)18-19-15(23)20-24/h4-7,9-10,24H,8H2,1-3H3,(H,16,21)(H2,17,18,22)(H2,19,20,23)/t10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ONC(=O)NNC(=O)NNC(=O)[C@@H](c1ccc(cc1)CC(C)C)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016825
ChEMBL ID 2012352
Visibility Public
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NMR Parameters

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 Time3:04:06 (hh:mm:ss)

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