C30H57N5O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LRHN
FormulaC30H57N5O6
IUPAC InChI Key
YUMFIFCGDFLBKJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C30H57N5O6/c31-21-11-1-6-16-26(36)32-22-12-2-7-17-27(37)33-23-13-3-8-18-28(38)34-24-14-4-9-19-29(39)35-25-15-5-10-20-30(40)41/h1-25,31H2,(H,32,36)(H,33,37)(H,34,38)(H,35,39)(H,40,41)
IUPAC Name
6-[6-[6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoylamino]hexanoylamino]hexanoic acid
Common Name
Canonical SMILES (Daylight)
NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)O
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID364720
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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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 Time0:08:54 (hh:mm:ss)

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