C17H31N5O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)XBNT
FormulaC17H31N5O6
IUPAC InChI Key
OXOFIFIOBUAMOQ-GVXVVHGQSA-N
IUPAC InChI
InChI=1S/C17H31N5O6/c1-10(15(26)18-4)21-17(28)13(7-5-6-8-19-9-14(24)25)22-16(27)11(2)20-12(3)23/h10-11,13,19H,5-9H2,1-4H3,(H,18,26)(H,20,23)(H,21,28)(H,22,27)(H,24,25)/t10-,11-,13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C)CCCCNCC(=O)O
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID721751
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time0:10:07 (hh:mm:ss)

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