(2R)-1-[(4-Chlorobenzyl)sulfanyl]-3-ethoxy-2-propanol | C12H17ClO2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PMA2
FormulaC12H17ClO2S
IUPAC InChI Key
VALGTFOEPPCMGO-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C12H17ClO2S/c1-2-15-7-12(14)9-16-8-10-3-5-11(13)6-4-10/h3-6,12,14H,2,7-9H2,1H3/t12-/m1/s1
IUPAC Name
Common Name(2R)-1-[(4-Chlorobenzyl)sulfanyl]-3-ethoxy-2-propanol
Canonical SMILES (Daylight)
CCOC[C@H](CSCc1ccc(cc1)Cl)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248188
ChemSpider ID1551959
ChEMBL ID 1579511
Visibility Public
Molecule Tags

Force Field Parameters

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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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) >500 500 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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2 days, 2:37:50 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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