C41H55FO4S4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EX5R
FormulaC41H55FO4S4
IUPAC InChI Key
AFEMPLXXLSJBFN-KCHLEUMXSA-N
IUPAC InChI
InChI=1S/C41H55FO4S4/c1-7-13-16-26(10-4)22-44-35-29-19-20-47-37(29)36(45-23-27(11-5)17-14-8-2)30-21-31(49-38(30)35)39-33-32(25-48-39)50-40(34(33)42)41(43)46-24-28(12-6)18-15-9-3/h19-21,25-28H,7-18,22-24H2,1-6H3/t26-,27-,28-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[C@@H](COC(=O)c1sc2c(c1F)c(sc2)c1sc2c(c1)c(OC[C@H](CCCC)CC)c1c(c2OC[C@H](CCCC)CC)ccs1)CC
Number of atoms105
Net Charge0
Forcefieldmultiple
Molecule ID253353
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 Time0:10:04 (hh:mm:ss)

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