C17H33N7O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)LC57
FormulaC17H33N7O4
IUPAC InChI Key
UHHHXCDKKZDQMN-GVXVVHGQSA-N
IUPAC InChI
InChI=1S/C17H33N7O4/c1-10(14(26)18-4)23-16(28)13(8-7-9-21-17(19-5)20-6)24-15(27)11(2)22-12(3)25/h10-11,13H,7-9H2,1-6H3,(H,18,26)(H,22,25)(H,23,28)(H,24,27)(H2,19,20,21)/t10-,11-,13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN/C(=N\C)/NCCC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID721784
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 Time0:08:11 (hh:mm:ss)

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