C24H18S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P741
FormulaC24H18S3
IUPAC InChI Key
PEPOJIMJXUYJJW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H18S3/c1-3-8-19(9-4-1)25-21-14-16-22(17-15-21)27-24-13-7-12-23(18-24)26-20-10-5-2-6-11-20/h1-18H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)Sc1ccc(cc1)Sc1cccc(c1)Sc1ccccc1
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID2052173
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time2:00:01 (hh:mm:ss)

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Calculated Solvation Free Energy

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