1-{2-[(4-Chlorophenyl)sulfanyl]ethylpiperazine | C12H17ClN2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6RMH
FormulaC12H17ClN2S
IUPAC InChI Key
FVOKHIPBMNMPQX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H17ClN2S/c13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15/h1-4,14H,5-10H2
IUPAC Name
1-[2-(4-chlorophenyl)sulfanylethyl]piperazine
Common Name1-{2-[(4-Chlorophenyl)sulfanyl]ethylpiperazine
Canonical SMILES (Daylight)
Clc1ccc(cc1)SCCN1CCNCC1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249385
ChemSpider ID783077
ChEMBL ID 1625657
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 Time16:18:11 (hh:mm:ss)

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Calculated Solvation Free Energy

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