C17H19N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TIM1
FormulaC17H19N3O
IUPAC InChI Key
RPWNUVPNNDNAAT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N3O/c1-12(2)13-5-6-16-14(10-13)7-9-20(16)17(21)19-15-4-3-8-18-11-15/h3-6,8,10-12H,7,9H2,1-2H3,(H,19,21)
IUPAC Name
5-propan-2-yl-N-pyridin-3-yl-2,3-dihydroindole-1-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(N1CCc2c1ccc(c2)C(C)C)NC1=CC=[CH]=[N]=C1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164171
ChEMBL ID 40698
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 Time1:58:37 (hh:mm:ss)

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