C41H76N2O17S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MOO4
FormulaC41H76N2O17S2
IUPAC InChI Key
RESYYCHNKMDKSY-LQJZCPKCSA-N
IUPAC InChI
InChI=1S/C41H82N2O17S2/c1-38(2,34(44)56-22-20-42(9,10)18-14-28-61(48,49)50)30-40(5,6)36(46)58-26-24-54-32-16-13-17-33(60-32)55-25-27-59-37(47)41(7,8)31-39(3,4)35(45)57-23-21-43(11,12)19-15-29-62(51,52)53/h32-33,48-53H,13-31H2,1-12H3/t32-,33-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C(CC(C(=O)OCC[N+](CCCS([O-])([O-])[O-])(C)C)(C)C)(C)C)OCCO[C@@H]1CCC[C@H](O1)OCCOC(=O)C(CC(C(=O)OCC[N+](CCCS([O-])([O-])[O-])(C)C)(C)C)(C)C
Number of atoms138
Net Charge0
Forcefieldmultiple
Molecule ID344834
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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 Time0:26:18 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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