A-674563 | C22H22N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FF0U
FormulaC22H22N4O
IUPAC InChI Key
TWQCIKOMANIGTE-GGYWPGCISA-N
IUPAC InChI
InChI=1S/C22H23N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,18-19H,9,14,23H2,1H3,(H,25,26)/t18?,19-/m0/s1
IUPAC Name
Common NameA-674563
Canonical SMILES (Daylight)
Cc1n[nH]c2c1cc([C@@H]1C=[N]=CC(=C1)OC[C@@H](N)Cc1ccccc1)cc2
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID313501
ChemSpider ID9489307
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 Time23:28:35 (hh:mm:ss)

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