C31H53N9O11S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JR79
FormulaC31H53N9O11S
IUPAC InChI Key
JDZSTJMEANIALD-MDKGJDARSA-N
IUPAC InChI
InChI=1S/C31H53N9O11S/c1-12(2)21-30(50)34-15(6)23(43)36-18(9-41)27(47)32-14(5)25(45)38-20(11-52)29(49)40-22(13(3)4)31(51)35-16(7)24(44)37-19(10-42)28(48)33-17(8)26(46)39-21/h12-22,41-42,52H,9-11H2,1-8H3,(H,32,47)(H,33,48)(H,34,50)(H,35,51)(H,36,43)(H,37,44)(H,38,45)(H,39,46)(H,40,49)/t14-,15-,16-,17+,18-,19-,20-,21-,22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C)CO)C)C(C)C)C)CO)C
Number of atoms105
Net Charge0
Forcefieldmultiple
Molecule ID310321
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:06:08 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation