[5-(benzyloxy)-1h-indol-3-yl]acetonitrile | C17H14N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IVXA
FormulaC17H14N2O
IUPAC InChI Key
ADPRFNVFBYHCJQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14N2O/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8,12H2
IUPAC Name
2-[5-(phenylmethoxy)-1H-indol-3-yl]acetonitrile
Common Name[5-(benzyloxy)-1h-indol-3-yl]acetonitrile
Canonical SMILES (Daylight)
N#CCc1c2cc(OCc3ccccc3)ccc2[nH]c1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID278623
ChemSpider ID220918
ChEMBL ID 1288718
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:

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 Time34 days, 22:59:59 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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