C20H10F2S6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S6BH
FormulaC20H10F2S6
IUPAC InChI Key
GMEWKKPTAUQSPH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H12F2S6/c1-23-19-11(21)7-13(27-19)15-9-3-5-26-18(9)16(10-4-6-25-17(10)15)14-8-12(22)20(24-2)28-14/h3-8H,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSc1sc(cc1F)c1c2sccc2c(c2c1ccs2)c1cc(c(s1)SC)F
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID364847
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.

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Data

Current Processing StateCompleted
Total Processing Time3 days, 12:28:07 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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