C11H6Cl2NO2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9RHW
FormulaC11H6Cl2NO2S
IUPAC InChI Key
NYHYPJOHUYGEJH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H8Cl2NO2S/c1-5-9(11(15)16)17-10(14-5)6-2-3-7(12)8(13)4-6/h2-4,9H,1H3,(H,15,16)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C([C@H]1SC(=[N]=C1C)c1ccc(c(c1)Cl)Cl)O
Number of atoms23
Net Charge-1
Forcefieldmultiple
Molecule ID342035
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 Time11:08:42 (hh:mm:ss)

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Calculated Solvation Free Energy

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