C22H23N7O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I8WP
FormulaC22H23N7O
IUPAC InChI Key
UQKWAOJWNYHHLJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H25N7O/c1-14-4-6-15(7-5-14)18-17-19(23)26-13-27-20(17)29(28-18)22(2,3)12-25-21(30)16-8-10-24-11-9-16/h4-8,10-11,13,17H,9,12,23H2,1-3H3,(H,25,30)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)C1=NN(C2=[N]=[CH]=[N]=C([C@@H]12)N)C(CNC(=O)C1=CC=[N]=CC1)(C)C
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID249545
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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Topology History

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 Time0:03:07 (hh:mm:ss)

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