C23H17N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7TUH
FormulaC23H17N3O
IUPAC InChI Key
KTTIQYUDNUTXHR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H17N3O/c1-15-11-13-17(14-12-15)26-22-18-9-5-6-10-19(18)24-23(27)20(22)21(25-26)16-7-3-2-4-8-16/h2-14,27H,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)n1nc(c2=[C](=[N]=c3c(=c12)cccc3)O)c1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769341
ChEMBL ID 297153
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:46:02 (hh:mm:ss)

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