C17H15NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)66YP
FormulaC17H15NO3
IUPAC InChI Key
VGVUQCOLWPGOMK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H15NO3/c1-20-12-7-8-14-11(9-12)10-15(18-14)17(19)13-5-3-4-6-16(13)21-2/h3-10,18H,1-2H3
IUPAC Name
(5-methoxy-1H-indol-2-yl)-(2-methoxyphenyl)methanone
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)cc([nH]2)C(=O)c1ccccc1OC
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355875
ChEMBL ID 141904
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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, 14:12:37 (hh:mm:ss)

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