C30H51O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MEOQ
FormulaC30H51O7S
IUPAC InChI Key
OOGFSNAVZRVZGX-BQYQJAHWSA-N
IUPAC InChI
InChI=1S/C30H54O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-29-18-15-19-30(28-29)37-26-25-36-24-23-35-22-21-34-20-16-27-38(31,32)33/h7-8,15,18-19,28,31-33H,2-6,9-14,16-17,20-27H2,1H3/b8-7+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCC/C=C/CCCCCCCc1cccc(c1)OCCOCCOCCOCCCS(O)(O)O
Number of atoms89
Net Charge-1
Forcefieldmultiple
Molecule ID21844
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time5 days, 20:10:43 (hh:mm:ss)

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