SB-649868 | C26H24FN3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7HB6
FormulaC26H24FN3O3S
IUPAC InChI Key
IXASAYBPVZELBA-XGLRFROISA-N
IUPAC InChI
InChI=1S/C26H25FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19,24H,2-3,5,13,15H2,1H3,(H,28,31)/t19-,24?/m0/s1
IUPAC Name
Common NameSB-649868
Canonical SMILES (Daylight)
Fc1ccc(cc1)[C@@H]1SC(=[N]=C1C(=O)N1CCCC[C@H]1CNC(=O)c1cccc2c1cco2)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID323558
ChemSpider ID25069706
ChEMBL ID 1272307
Clinial Phase (ChEMBL) 2
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 Time34 days, 22:59:59 (hh:mm:ss)

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