C40H22F2O2S8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PRT9
FormulaC40H22F2O2S8
IUPAC InChI Key
UZALSNHGHBOWLQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C40H22F2O2S8/c1-15-21(41)13-27(48-15)31-19-9-11-46-37(19)32(28-14-22(42)16(2)49-28)20-12-26(51-38(20)31)23-7-8-25(50-23)40-34-33(39(52-40)24-6-5-10-45-24)35(43)29-17(3)47-18(4)30(29)36(34)44/h5-14H,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1sc(c2c1C(=O)c1c(sc(c1C2=O)c1cccs1)c1ccc(s1)c1cc2c(s1)c(c1sc(c(c1)F)C)c1c(c2c2sc(c(c2)F)C)scc1)C
Number of atoms74
Net Charge0
Forcefieldmultiple
Molecule ID1670328
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:38 (hh:mm:ss)

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