C44H38NO3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SME0
FormulaC44H38NO3S2
IUPAC InChI Key
DSTYVWLTJPMABC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C44H39NO3S2/c1-3-20-49-21-19-27-24-33-32(23-26(27)11-5-4-6-16-36(46)47)28-12-7-8-13-29(28)38-41-43(48-42(33)38)37-30-14-9-10-15-31(30)44-39(40(37)45-41)34-22-25(2)17-18-35(34)50-44/h7-10,12-15,17-18,22-24,45H,3-6,11,16,19-21H2,1-2H3,(H,46,47)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCSCCc1cc2c(cc1CCCCCC(=[O-])O)c1ccccc1c1c2oc2c1[nH]c1c2c2ccccc2c2c1c1cc(C)ccc1s2
Number of atoms88
Net Charge-1
Forcefieldmultiple
Molecule ID2052089
Visibility Public
Molecule Tags

Format

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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:05:08 (hh:mm:ss)

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