GW-590735 | C23H21F3N2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZSGF
FormulaC23H21F3N2O4S
IUPAC InChI Key
YOKCYQDEBORPPS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H22F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11,18H,12H2,1-3H3,(H,27,29)(H,30,31)
IUPAC Name
Common NameGW-590735
Canonical SMILES (Daylight)
FC(F)(F)c1ccc(cc1)C1=[N]=C([C@H](S1)C(=O)NCc1ccc(cc1)OC(C)(C(=O)O)C)C
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID313691
ChemSpider ID8132335
ChEMBL ID 219586
Clinial Phase (ChEMBL) 2
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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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Calculated Solvation Free Energy

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