C22H18N6O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7J8O
FormulaC22H18N6O
IUPAC InChI Key
FCGHMMMFDUSFIC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H21N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-7,9-14,16-17,28H,8H2,1H3,(H,26,29)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=[N]=C[C@H](C=C1)C1=[N]=[C](=[N]=CC1)Nc1cc(ccc1C)NC(=O)[C@H]1C=CC=[N]=C1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID313500
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 Time1 day, 13:58:36 (hh:mm:ss)

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Calculated Solvation Free Energy

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