3-[(E)-(4-Methyl-2,3-dihydro-1H-inden-1-ylidene)methyl]pyridine | C16H15N | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UTVH
FormulaC16H15N
IUPAC InChI Key
GQLISBLZPXEAID-GXDHUFHOSA-N
IUPAC InChI
InChI=1S/C16H16N/c1-12-4-2-6-16-14(7-8-15(12)16)10-13-5-3-9-17-11-13/h2-6,9-11,13H,7-8H2,1H3/b14-10+
IUPAC Name
3-[(E)-(4-methyl-2,3-dihydroinden-1-ylidene)methyl]pyridine
Common Name3-[(E)-(4-Methyl-2,3-dihydro-1H-inden-1-ylidene)methyl]pyridine
Canonical SMILES (Daylight)
Cc1cccc2c1CC/C/2=C\C1=CC=[CH]=[N]=C1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID202889
ChemSpider ID5022229
ChEMBL ID 368305
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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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 Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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