C22H21N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PJRB
FormulaC22H21N3O4
IUPAC InChI Key
WGHIBPXNZYOGFD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H21N3O4/c1-29-16-7-8-17-18(14-23-19(17)13-16)20(26)22(28)25-11-9-24(10-12-25)21(27)15-5-3-2-4-6-15/h2-8,13-14,23H,9-12H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)[nH]cc2C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID598205
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time9:21:17 (hh:mm:ss)

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