C18H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7VJJ
FormulaC18H19N3O3
IUPAC InChI Key
WYCMCZPKYKGMGL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O3/c1-11-9-14-15(21(3)18(23)20(14)2)10-13(11)19-17(22)12-7-5-6-8-16(12)24-4/h5-10H,1-4H3,(H,19,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccccc1C(=O)Nc1cc2c(cc1C)n(c(=O)n2C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755089
ChEMBL ID 3356146
Visibility Public
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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 Time2:32:48 (hh:mm:ss)

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