Ponatinib | C29H27F3N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TXBG
FormulaC29H27F3N6O
IUPAC InChI Key
QMOMRDUVWIJLKX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C29H28F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18,25H,12-15,19H2,1-2H3,(H,35,39)
IUPAC Name
Common NamePonatinib
Canonical SMILES (Daylight)
CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#C[C@@H]1C=[N]=c2n1nccc2)C
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID249378
ChemSpider ID24747381
ChEMBL ID 1171837
Clinial Phase (ChEMBL) 2
Visibility Public
Molecule Tags alkyne

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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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 Time34 days, 22:59:59 (hh:mm:ss)

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