C56H22N4O8S12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FD7Z
FormulaC56H22N4O8S12
IUPAC InChI Key
OXKSGGOSUOIHSS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C56H22N4O8S12/c61-49-19-18-70-42(35(19)50(62)57-49)28-10-4-22(72-28)23-5-12-30(73-23)45-38-39(54(66)59-53(38)65)46(79-45)32-14-8-26(76-32)27-9-16-34(77-27)48-41-40(55(67)60-56(41)68)47(80-48)33-15-7-25(75-33)24-6-13-31(74-24)44-37-36(51(63)58-52(37)64)43(78-44)29-11-3-21(71-29)20-2-1-17-69-20/h1-18H,(H,57,61,62)(H,58,63,64)(H,59,65,66)(H,60,67,68)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1cc(sc1c1sc(c2c1C(=O)NC2=O)c1sc(cc1)c1sc(cc1)c1sc(c2c1C(=O)NC2=O)c1sc(cc1)c1sc(cc1)c1sc(c2c1C(=O)NC2=O)c1sc(cc1)c1sc(cc1)c1scc2c1C(=O)NC2=O)c1sccc1
Number of atoms102
Net Charge0
Forcefieldmultiple
Molecule ID304055
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 Time0:18:16 (hh:mm:ss)

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