(5-Chloro-2-hydroxyphenyl)(1-piperazinyl)methanone | C11H13ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z5MK
FormulaC11H13ClN2O2
IUPAC InChI Key
RVOWFLKZLRAMPS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H13ClN2O2/c12-8-1-2-10(15)9(7-8)11(16)14-5-3-13-4-6-14/h1-2,7,13,15H,3-6H2
IUPAC Name
(5-chloro-2-hydroxyphenyl)-piperazin-1-ylmethanone
Common Name(5-Chloro-2-hydroxyphenyl)(1-piperazinyl)methanone
Canonical SMILES (Daylight)
O=C(c1cc(Cl)ccc1O)N1CCNCC1
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151401
ChemSpider ID24014952
ChEMBL ID 1940491
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time13:27:41 (hh:mm:ss)

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