C20H18N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DRK4
FormulaC20H18N2O3
IUPAC InChI Key
SNDOYHDKAVBTOX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18N2O3/c23-17-14-19(25-18-9-5-4-8-16(17)18)20(24)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9,14H,10-13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1cc(=O)c2c(o1)cccc2)N1CCN(CC1)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727273
ChEMBL ID 1495144
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 Time4:33:43 (hh:mm:ss)

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