C27H50O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_M3Y
FormulaC27H50O6
IUPAC InChI Key
RKDCBOBZOUFFCR-RUZDIDTESA-N
IUPAC InChI
InChI=1S/C27H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-27(31)33-25(23-29)24-32-26(30)20-18-16-19-22-28/h22,25,29H,2-21,23-24H2,1H3/t25-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC=O)CO
Number of atoms83
Net Charge0
Forcefieldmultiple
Molecule ID5326
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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Topology History

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 Time0:06:31 (hh:mm:ss)

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