C19H24S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D69K
FormulaC19H24S
IUPAC InChI Key
PDHZFDXQLNUDSX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H24S/c1-3-5-12-19(13-6-4-2)16-10-8-7-9-15(16)18-17(19)11-14-20-18/h7-11,14H,3-6,12-13H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC1(CCCC)c2ccsc2c2c1cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID335742
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time8:38:01 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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