C20H19N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q0ZP
FormulaC20H19N3O
IUPAC InChI Key
VEJILAIRZFXQJG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19N3O/c1-13-7-6-9-18(14(13)2)22-20(24)12-23-15(3)17(11-21)16-8-4-5-10-19(16)23/h4-10H,12H2,1-3H3,(H,22,24)
IUPAC Name
2-(3-cyano-2-methylindol-1-yl)-N-(2,3-dimethylphenyl)acetamide
Common Name
Canonical SMILES (Daylight)
N#Cc1c2ccccc2n(c1C)CC(=O)Nc1cccc(c1C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727233
ChEMBL ID 1494373
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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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 Time3:09:07 (hh:mm:ss)

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