C16H11N7O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KNJI
FormulaC16H11N7O2
IUPAC InChI Key
ADWPVNRWFGVVDS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12N7O2/c24-23(25)12-5-3-11(4-6-12)20-16-17-9-7-14(21-16)13-10-19-22-15(13)2-1-8-18-22/h1-10,20H,(H,24,25)
IUPAC Name
N-(4-nitrophenyl)-4-pyrazolo[5,1-f]pyridazin-3-ylpyrimidin-2-amine
Common Name
Canonical SMILES (Daylight)
[O-][N+](=O)c1ccc(cc1)N[C]1=[N]=[CH]=CC(=[N]=1)c1cnn2c1cccn2
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358330
ChEMBL ID 188938
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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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 Time2 days, 23:26:09 (hh:mm:ss)

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Calculated Solvation Free Energy

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