C19H19N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K3BW
FormulaC19H19N3O2
IUPAC InChI Key
SYANLUXORNMLEW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19N3O2/c1-2-5-12-8-9-13(10-16(12)20)22-19(24)15-11-21-17-7-4-3-6-14(17)18(15)23/h3-4,6-11H,2,5,20H2,1H3,(H,21,23)(H,22,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCc1ccc(cc1N)NC(=O)c1c[nH]c2c(c1=O)cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755122
ChEMBL ID 3357131
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 Time3:18:01 (hh:mm:ss)

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