C20H18N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YY9I
FormulaC20H18N2O3
IUPAC InChI Key
AYNNISGPRVOKQV-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C20H18N2O3/c1-24-15-10-8-14(9-11-15)19-21-18-7-3-2-6-17(18)20(23)22(19)13-16-5-4-12-25-16/h2-12,19,21H,13H2,1H3/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)[C@H]1Nc2ccccc2C(=O)N1Cc1ccco1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734382
ChEMBL ID 1704110
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 Time2:34:25 (hh:mm:ss)

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