C18H35N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L87D
FormulaC18H35N3O4
IUPAC InChI Key
JOIUZBTWMAYEQW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H35N3O4/c19-13-7-1-4-10-16(22)20-14-8-2-5-11-17(23)21-15-9-3-6-12-18(24)25/h1-15,19H2,(H,20,22)(H,21,23)(H,24,25)
IUPAC Name
6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoic acid
Common Name
Canonical SMILES (Daylight)
NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)O
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID364718
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 Time0:08:32 (hh:mm:ss)

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