[4-(3-Chlorophenyl)-1-piperazinyl](2-thienyl)methanone | C15H15ClN2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)J0TC
FormulaC15H15ClN2OS
IUPAC InChI Key
RMQNGZJYEBBZMY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15ClN2OS/c16-12-3-1-4-13(11-12)17-6-8-18(9-7-17)15(19)14-5-2-10-20-14/h1-5,10-11H,6-9H2
IUPAC Name
[4-(3-chlorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
Common Name[4-(3-Chlorophenyl)-1-piperazinyl](2-thienyl)methanone
Canonical SMILES (Daylight)
Clc1cccc(c1)N1CCN(CC1)C(=O)c1sccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323259
ChemSpider ID660935
ChEMBL ID 1405117
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:

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Data

Current Processing StateCompleted
Total Processing Time10:14:29 (hh:mm:ss)

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