C70H105N5O5S5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)STTL
FormulaC70H105N5O5S5
IUPAC InChI Key
LHONYBWYWASESC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C70H105N5O5S5/c1-6-11-16-21-26-36-71-61(76)31-41-81-56-46-52-58(83-43-33-63(78)73-38-28-23-18-13-8-3)48-54-60(85-45-35-65(80)75-40-30-25-20-15-10-5)50-55-59(84-44-34-64(79)74-39-29-24-19-14-9-4)49-53-57(47-51(56)66-67(52)69(54)70(55)68(53)66)82-42-32-62(77)72-37-27-22-17-12-7-2/h46-50H,6-45H2,1-5H3,(H,71,76)(H,72,77)(H,73,78)(H,74,79)(H,75,80)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCNC(=O)CCSc1cc2c(SCCC(=O)NCCCCCCC)cc3c4c2c2c1cc(SCCC(=O)NCCCCCCC)c1c2c4c(c(c1)SCCC(=O)NCCCCCCC)cc3SCCC(=O)NCCCCCCC
Number of atoms190
Net Charge0
Forcefieldmultiple
Molecule ID27018
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 (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 Time0:36:03 (hh:mm:ss)

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