4-Amino-4'-chlorodiphenylsulfide | C12H10ClNS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VVDL
FormulaC12H10ClNS
IUPAC InChI Key
DVTZWUZZYSGZLE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H10ClNS/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2
IUPAC Name
Common Name4-Amino-4'-chlorodiphenylsulfide
Canonical SMILES (Daylight)
Nc1ccc(cc1)Sc1ccc(cc1)Cl
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID73716
ChemSpider ID14313004
ChEMBL ID 171796
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 Time10:12:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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