Regorafenib | C21H15ClF4N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FVL5
FormulaC21H15ClF4N4O3
IUPAC InChI Key
RNSVGWUANRGBDU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-9H,10H2,1H3,(H,27,31)(H2,29,30,32)
IUPAC Name
Common NameRegorafenib
Canonical SMILES (Daylight)
CNC(=O)C1=[N]=CCC(=C1)Oc1ccc(c(c1)F)NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID365440
ChemSpider ID9342697
ChEMBL ID 1946170
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 Time21:28:13 (hh:mm:ss)

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