C17H24N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1OMG
FormulaC17H24N4O6
IUPAC InChI Key
NDPYIPRMKNVWQK-FZNYLWTLSA-N
IUPAC InChI
InChI=1S/C17H24N4O6/c1-8(15(25)18-4)20-17(27)14(11-5-12(23)7-13(24)6-11)21-16(26)9(2)19-10(3)22/h5-9,14,23-24H,1-4H3,(H,18,25)(H,19,22)(H,20,27)(H,21,26)/t8-,9-,14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](c1cc(O)cc(c1)O)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID1210369
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time23:14:19 (hh:mm:ss)

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