C24H32N2O39S6 | MD Topology | NMR | X-Ray

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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.

Angles
Dihedrals

Data

Current Processing StateTemplate
Total Processing Time0:43:51 (hh:mm:ss)
Error recordedSemi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the number of hydrogen atoms or the net charge was inappropriate. Details: *** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED (seems to only fail on step 1)

Molecule Information

Molecule Typesugar
Residue Name (RNME)L7I0
FormulaC24H32N2O39S6
IUPAC InChI Key
BBLFXCNKQBMJEC-CMCRSMDRSA-N
IUPAC InChI
InChI=1S/C24H44N2O39S6/c27-7-5(25-66(37,38)39)21(36)57-3(1-55-68(43,44)45)12(7)59-24-17(65-71(52,53)54)11(31)14(18(63-24)20(34)35)61-22-6(26-67(40,41)42)8(28)13(4(58-22)2-56-69(46,47)48)60-23-16(64-70(49,50)51)10(30)9(29)15(62-23)19(32)33/h3-18,21-31,36-42H,1-2H2,(H,32,33)(H,34,35)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t3-,4-,5-,6-,7-,8-,9+,10+,11+,12-,13-,14+,15-,16-,17-,18-,21+,22-,23-,24-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H]1O[C@@H](O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2O)NS(O)(O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(O)(O)O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O)O)OS(=O)(=O)O
Number of atoms103
Net Charge0
Forcefieldmultiple
Molecule ID360411
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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Topology History

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)