6-Chloro2-oxindole | C8H6ClNO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F249
FormulaC8H6ClNO
IUPAC InChI Key
CENVPIZOTHULGJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)
IUPAC Name
6-chloro-1,3-dihydroindol-2-one
Common Name6-Chloro2-oxindole
Canonical SMILES (Daylight)
O=C1Cc2c(N1)cc(cc2)Cl
Number of atoms17
Net Charge0
Forcefieldmultiple
Molecule ID224
ChemSpider ID643470
ChEMBL ID 1232568
PDB hetId ES2
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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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) 1000 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 Time4:39:47 (hh:mm:ss)

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