C15H25N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D6H8
FormulaC15H25N4O6
IUPAC InChI Key
NLTANGMOMVVGPT-NRPADANISA-N
IUPAC InChI
InChI=1S/C15H26N4O6/c1-7(11(21)16-6)18-13(23)10(15(4,5)14(24)25)19-12(22)8(2)17-9(3)20/h7-8,10H,1-6H3,(H,16,21)(H,17,20)(H,18,23)(H,19,22)(H,24,25)/t7-,8-,10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](C(C(=O)O)(C)C)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms50
Net Charge-1
Forcefieldmultiple
Molecule ID1210701
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time3 days, 4:13:21 (hh:mm:ss)

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