C33H59O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2BJ2
FormulaC33H59O7S
IUPAC InChI Key
STAXLSIOIRKBCC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C33H62O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-32-20-22-33(23-21-32)40-30-29-39-28-27-38-26-25-37-24-18-31-41(34,35)36/h20-23,34-36H,2-19,24-31H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCCS(O)(O)O
Number of atoms100
Net Charge-1
Forcefieldmultiple
Molecule ID25324
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 Time0:04:19 (hh:mm:ss)

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