C16H31N7O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)EJ1G
FormulaC16H31N7O4
IUPAC InChI Key
MAUWJESKKFZAMU-NHCYSSNCSA-N
IUPAC InChI
InChI=1S/C16H31N7O4/c1-9(13(25)18-4)22-15(27)12(7-6-8-20-16(17)19-5)23-14(26)10(2)21-11(3)24/h9-10,12H,6-8H2,1-5H3,(H,18,25)(H,21,24)(H,22,27)(H,23,26)(H3,17,19,20)/t9-,10-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CCCN/C(=N/C)/N)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID721782
Visibility Public
Molecule Tags

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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 Time0:08:02 (hh:mm:ss)

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