C17H12N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)94EY
FormulaC17H12N4O
IUPAC InChI Key
GCCRHGGZSCTFKG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12N4O/c22-17-19-15(11-4-2-1-3-5-11)9-16(20-17)12-6-7-14-13(8-12)10-18-21-14/h1-10H,(H,18,21)(H,19,22)
IUPAC Name
4-(1H-indazol-5-yl)-6-phenyl-1H-pyrimidin-2-one
Common Name
Canonical SMILES (Daylight)
O=[C]1=[N]=C(C=C(N1)c1ccccc1)c1ccc2c(c1)cn[nH]2
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275212
ChEMBL ID 526133
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, 13:51:17 (hh:mm:ss)

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Calculated Solvation Free Energy

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