C17H15NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9OCR
FormulaC17H15NO3
IUPAC InChI Key
FFRIGHBCHGJMPH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H15NO3/c1-20-14-5-3-12(4-6-14)17(19)18-10-9-13-11-15(21-2)7-8-16(13)18/h3-11H,1-2H3
IUPAC Name
(5-methoxyindol-1-yl)-(4-methoxyphenyl)methanone
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C(=O)n1ccc2c1ccc(c2)OC
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358318
ChEMBL ID 186267
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 Time1 day, 16:26:05 (hh:mm:ss)

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