4-Chloro-3-(cyclopentylmethoxy)-1H-isochromen-1-one | C15H15ClO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V0FI
FormulaC15H15ClO3
IUPAC InChI Key
KADJTKTURGZQFA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15ClO3/c16-13-11-7-3-4-8-12(11)14(17)19-15(13)18-9-10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6,9H2
IUPAC Name
Common Name4-Chloro-3-(cyclopentylmethoxy)-1H-isochromen-1-one
Canonical SMILES (Daylight)
Clc1c(OCC2CCCC2)oc(=O)c2c1cccc2
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274801
ChemSpider ID24705521
ChEMBL ID 493389
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:18:07 (hh:mm:ss)

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