1-Hydroxy-2,6,6-trimethyl-3-(2,2,2-trichloroethyl)-1,5,6,7-tetrahydro-4H-indol-4-one | C13H16Cl3NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XCX4
FormulaC13H16Cl3NO2
IUPAC InChI Key
JUAZIIXNHHYISS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H16Cl3NO2/c1-7-8(4-13(14,15)16)11-9(17(7)19)5-12(2,3)6-10(11)18/h19H,4-6H2,1-3H3
IUPAC Name
1-hydroxy-2,6,6-trimethyl-3-(2,2,2-trichloroethyl)-5,7-dihydroindol-4-one
Common Name1-Hydroxy-2,6,6-trimethyl-3-(2,2,2-trichloroethyl)-1,5,6,7-tetrahydro-4H-indol-4-one
Canonical SMILES (Daylight)
O=C1CC(C)(C)Cc2c1c(CC(Cl)(Cl)Cl)c(n2O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320164
ChemSpider ID614595
ChEMBL ID 1300114
Visibility Public
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Force Field Parameters

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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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) 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:

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 Time1 day, 1:16:21 (hh:mm:ss)

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