inicarone | C17H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CUBT
FormulaC17H15NO2
IUPAC InChI Key
FMDGBNOKORNXFS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H15NO2/c1-11(2)17-15(13-5-3-4-6-14(13)20-17)16(19)12-7-9-18-10-8-12/h3-11H,1-2H3
IUPAC Name
(2-propan-2-yl-1-benzofuran-3-yl)-pyridin-4-ylmethanone
Common Nameinicarone
Canonical SMILES (Daylight)
O=C(c1c(oc2c1cccc2)C(C)C)C1=CC=[N]=[CH]=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338004
ChemSpider ID59226
ChEMBL ID 2104363
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, 7:31:08 (hh:mm:ss)

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Calculated Solvation Free Energy

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