C20H19N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BCCG
FormulaC20H19N2O2
IUPAC InChI Key
CMUWCXLMAAFPCI-FNORWQNLSA-N
IUPAC InChI
InChI=1S/C20H20N2O2/c1-3-12-24-16-4-6-19-18(13-16)17(14(2)22-19)5-7-20(23)15-8-10-21-11-9-15/h4-11,13,22H,3,12H2,1-2H3/b7-5+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCOc1ccc2c(c1)c(/C=C/C(=O)c1ccncc1)c([nH]2)C
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1827901
ChEMBL ID 3422298
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 Time9:52:08 (hh:mm:ss)

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