C29H26ClFN4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4UYP
FormulaC29H26ClFN4O4S
IUPAC InChI Key
CHUCXVQXXFSUDI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C29H27ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,24,32,35H,11-12,16-17H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cccc(c1)COc1ccc(cc1Cl)NC1=[N]=[CH]=[N]=C2[C@H]1C=C(C=C2)c1ccc(o1)CNCCS(=O)(=O)C
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID33206
ChEMBL ID 554
Clinial Phase (ChEMBL) 4
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 Time34 days, 22:59:59 (hh:mm:ss)

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