C20H20N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F13W
FormulaC20H20N2O
IUPAC InChI Key
XTARLFSAXRGTDF-GOSISDBHSA-N
IUPAC InChI
InChI=1S/C20H20N2O/c1-3-22(4-2)20(23)18-13-9-5-6-10-14(13)19-17(18)15-11-7-8-12-16(15)21-19/h5-12,18,21H,3-4H2,1-2H3/t18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(C(=O)[C@@H]1c2ccccc2c2c1c1ccccc1[nH]2)CC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748877
ChEMBL ID 2377327
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 Time2:24:01 (hh:mm:ss)

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