C78H106N2O6S5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GI6R
FormulaC78H106N2O6S5
IUPAC InChI Key
MANRNRAAVGMGHG-ZRSDEYORSA-N
IUPAC InChI
InChI=1S/C78H106N2O6S5/c1-38(79)26-31-90(85)36-43-19-18-41-12-7-9-14-46(41)48(43)22-24-52-55-34-56(60(81)28-30-88(5)83)71-76-67(55)75-68-58(33-54-50-21-20-42-13-8-10-15-47(42)49(50)23-25-51(54)64(52)68)65-53-16-11-17-61-66(53)70-59(37-91(61)86)39(2)45(27-29-87(4)82)63-57-32-44(35-89(6)84)62(40(3)78(71)80)72(76)69(57)77(75)74(65)73(63)70/h8,10,13,15,20-21,23,25,33,38-41,43-46,48,52-53,55-57,59,61-63,65-67,69-78H,7,9,11-12,14,16-19,22,24,26-32,34-37,79-80H2,1-6H3/t38-,39+,40+,41-,43-,44-,45-,46-,48-,52+,53-,55-,56+,57-,59-,61-,62-,63-,65+,66+,67+,69-,70+,71-,72+,73+,74-,75-,76-,77-,78+,87+,88+,89-,90-,91+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](CC[S@](=O)C[C@@H]1CC[C@H]2[C@@H]([C@H]1CC[C@@H]1[C@@H]3C[C@H](C(=O)CC[S@](=O)C)[C@H]4[C@@H]5[C@H]3[C@H]3c6c1c1ccc7c(c1cc6[C@@H]1[C@@H]6[C@@H]3[C@@H]3[C@H]5[C@@H]([C@H]([C@H]4N)C)[C@H](C[S@@](=O)C)C[C@H]3[C@H]3[C@@H]6[C@H]4[C@@H]5[C@H]1CCC[C@@H]5[S@](=O)C[C@H]4[C@@H]([C@@H]3CC[S@](=O)C)C)ccc1c7cccc1)CCCC2)N
Number of atoms197
Net Charge0
Forcefieldmultiple
Molecule ID1670832
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:10:20 (hh:mm:ss)

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