C21H35O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7DE1
FormulaC21H35O3S
IUPAC InChI Key
CXVNECWEXORVDC-GOSISDBHSA-N
IUPAC InChI
InChI=1S/C21H38O3S/c1-4-6-7-8-9-10-11-12-14-18(3)19-15-16-21(25(22,23)24)20(17-19)13-5-2/h15-18,22-24H,4-14H2,1-3H3/t18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCC[C@H](c1ccc(c(c1)CCC)[S+](O)(O)O)C
Number of atoms60
Net Charge-1
Forcefieldmultiple
Molecule ID364749
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 Time0:08:08 (hh:mm:ss)

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