C22H20N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FEJ4
FormulaC22H20N4O2
IUPAC InChI Key
JILHJLKIMZZYMH-BQYQJAHWSA-N
IUPAC InChI
InChI=1S/C22H21N4O2/c1-11-15-9-13(21(23)24)3-5-19(15)27-17(11)7-8-18-12(2)16-10-14(22(25)26)4-6-20(16)28-18/h3-10H,23-24H2,1-2H3,(H3,25,26)/b8-7+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=N)c1ccc2oc(c(c2c1)C)/C=C/c1c(C)c2c(o1)ccc(c2)C(=[NH2])N
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049209
ChEMBL ID 167089
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time3:28:07 (hh:mm:ss)

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