C28H25F3N4O5S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IZ2
FormulaC28H25F3N4O5S2
IUPAC InChI Key
DGNZXMZKRCOOAD-DQEYMECFSA-N
IUPAC InChI
InChI=1S/C28H26F3N4O5S2/c29-28(30,31)21-7-4-8-23(15-21)41(37,38)34-24(27-32-17-22(33-27)13-18-5-2-1-3-6-18)14-19-9-11-20(12-10-19)25-16-26(36)35-42(25,39)40/h1-12,15,24-25,32,34H,13-14,16-17H2,(H,35,36)/t24-,25-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1C[C@H](S(=O)(=O)N1)c1ccc(cc1)C[C@@H](C1=[N]=C(CN1)Cc1ccccc1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
Number of atoms67
Net Charge0
Forcefieldmultiple
Molecule ID14062
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 Time0:24:42 (hh:mm:ss)

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