C68H86F2O4S9 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HI9S
FormulaC68H86F2O4S9
IUPAC InChI Key
JVFKVRYZTAEYJW-LYINUXIMSA-N
IUPAC InChI
InChI=1S/C68H86F2O4S9/c1-7-13-17-19-21-23-25-27-34-73-65(71)47-37-55(76-44-47)53-31-32-54(79-53)62-50(66(72)74-35-28-26-24-22-20-18-14-8-2)39-57(80-62)56-38-49-61(59-41-52(70)68(83-59)78-43-46(12-6)30-16-10-4)63-48(33-36-75-63)60(64(49)81-56)58-40-51(69)67(82-58)77-42-45(11-5)29-15-9-3/h31-33,36-41,44-46H,7-30,34-35,42-43H2,1-6H3/t45-,46+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCOC(=O)c1csc(c1)c1ccc(s1)c1sc(cc1C(=O)OCCCCCCCCCC)c1cc2c(s1)c(c1sc(c(c1)F)SC[C@@H](CCCC)CC)c1c(c2c2sc(c(c2)F)SC[C@H](CCCC)CC)scc1
Number of atoms169
Net Charge0
Forcefieldmultiple
Molecule ID358522
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 Time0:56:11 (hh:mm:ss)

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