C23H39O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I2EK
FormulaC23H39O3S
IUPAC InChI Key
IPVJJLXXAIIDFK-NRFANRHFSA-N
IUPAC InChI
InChI=1S/C23H42O3S/c1-4-6-8-10-11-12-14-16-21(15-13-9-7-5-2)22-18-17-20(3)23(19-22)27(24,25)26/h17-19,21,24-26H,4-16H2,1-3H3/t21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCC[C@@H](c1ccc(c(c1)S(O)(O)O)C)CCCCCC
Number of atoms66
Net Charge-1
Forcefieldmultiple
Molecule ID236442
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:05 (hh:mm:ss)

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Calculated Solvation Free Energy

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