C56H110N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EYF1
FormulaC56H110N4O5
IUPAC InChI Key
BUZFCOGSRLUHMT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C56H110N4O5/c57-49-41-33-25-17-9-1-5-13-21-29-37-45-53(61)58-50-42-34-26-18-10-2-6-14-22-30-38-46-54(62)59-51-43-35-27-19-11-3-7-15-23-31-39-47-55(63)60-52-44-36-28-20-12-4-8-16-24-32-40-48-56(64)65/h1-52,57H2,(H,58,61)(H,59,62)(H,60,63)(H,64,65)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCCCCCCCCCCCC(=O)NCCCCCCCCCCCCCC(=O)NCCCCCCCCCCCCCC(=O)NCCCCCCCCCCCCCC(=O)O
Number of atoms175
Net Charge0
Forcefieldmultiple
Molecule ID364923
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 Time0:08:07 (hh:mm:ss)

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