C21H20N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NY8Z
FormulaC21H20N4O2
IUPAC InChI Key
HXWPRKDELBBXTJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H20N4O2/c1-26-18-10-15-17(11-19(18)27-2)24-20(25-21(15)22)12-23-16-9-5-7-13-6-3-4-8-14(13)16/h3-11,23H,12,22H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2=[N]=[C](=[N]=[C](=c2cc1OC)N)CNc1cccc2c1cccc2
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022680
ChEMBL ID 2397826
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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 Time4:32:19 (hh:mm:ss)

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