C19H20N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2F5J
FormulaC19H20N2O2
IUPAC InChI Key
AUBHZACVUVUIEZ-HWNHDZKRSA-N
IUPAC InChI
InChI=1S/C19H20N2O2/c1-14-12-18(21-23-14)20-13-17-11-10-16(19(17)22)9-5-8-15-6-3-2-4-7-15/h2-9,12,17H,10-11,13H2,1H3,(H,20,21)/b8-5+,16-9+/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1onc(c1)NC[C@H]1CC/C(=C\C=C\c2ccccc2)/C1=O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741556
ChEMBL ID 1976186
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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Topology History

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 Time1:48:05 (hh:mm:ss)

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