C42H80N2O17S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YCQ6
FormulaC42H80N2O17S2
IUPAC InChI Key
RXVLVQNOLQOKSM-SZAHLOSFSA-N
IUPAC InChI
InChI=1S/C42H86N2O17S2/c1-33(56-25-27-60-37(48)41(6,7)31-39(2,3)35(46)58-23-21-43(10,11)19-15-29-62(50,51)52)17-14-18-34(45)57-26-28-61-38(49)42(8,9)32-40(4,5)36(47)59-24-22-44(12,13)20-16-30-63(53,54)55/h33-34,45,50-55H,14-32H2,1-13H3/t33-,34+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](CCC[C@@H](OCCOC(=O)C(CC(C(=O)OCC[N+](CCCS([O-])([O-])[O-])(C)C)(C)C)(C)C)O)OCCOC(=O)C(CC(C(=O)OCC[N+](CCCS([O-])([O-])[O-])(C)C)(C)C)(C)C
Number of atoms143
Net Charge0
Forcefieldmultiple
Molecule ID344829
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 Time0:30:01 (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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