1-(2,3-Dihydro-1H-indol-1-yl)-2-phenylethanone | C16H15NO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZEEH
FormulaC16H15NO
IUPAC InChI Key
YIZXFZVLAQOAOS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15NO/c18-16(12-13-6-2-1-3-7-13)17-11-10-14-8-4-5-9-15(14)17/h1-9H,10-12H2
IUPAC Name
1-(2,3-dihydroindol-1-yl)-2-phenylethanone
Common Name1-(2,3-Dihydro-1H-indol-1-yl)-2-phenylethanone
Canonical SMILES (Daylight)
O=C(N1CCc2c1cccc2)Cc1ccccc1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247962
ChemSpider ID647626
ChEMBL ID 1571116
Visibility Public
Molecule Tags

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) >500 500 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time21:59:12 (hh:mm:ss)

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