C47H96O13 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7D3K
FormulaC47H96O13
IUPAC InChI Key
UXUFQZCWAVQRST-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C47H96O13/c48-24-1-2-26-50-27-3-4-28-51-29-5-6-30-52-31-7-8-32-53-33-9-10-34-54-35-11-12-36-55-37-13-14-38-56-39-15-16-40-57-41-17-18-42-58-43-19-20-44-59-45-21-22-46-60-47-23-25-49/h48-49H,1-47H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCO
Number of atoms156
Net Charge0
Forcefieldmultiple
Molecule ID367127
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:24:05 (hh:mm:ss)

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