C24H26ClFN5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6YTZ
FormulaC24H26ClFN5O3
IUPAC InChI Key
PBHMJGMMVKGFNZ-DEHDOLKPSA-N
IUPAC InChI
InChI=1S/C24H27ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16-17,29,31H,7-9,13H2,1-2H3,(H,30,32)/b4-3+/t16-,17?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH](C/C=C/C(=O)NC1=C[C@@H]2C(=[N]=[CH]=[N]=C2C=C1O[C@H]1CCOC1)Nc1ccc(c(c1)Cl)F)C
Number of atoms60
Net Charge1
Forcefieldmultiple
Molecule ID228547
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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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 Time0:03:05 (hh:mm:ss)

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