C43H54N10O12S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P8KG
FormulaC43H54N10O12S
IUPAC InChI Key
IYTGTZOKPPZEBB-NXBWRCJVSA-N
IUPAC InChI
InChI=1S/C43H55N10O12S/c44-43(45)46-16-4-7-28-36(59)48-29(17-23-5-2-1-3-6-23)39(62)52-33(21-54)41(64)53-34(22-66)42(65)50-31(19-25-10-14-27(56)15-11-25)38(61)51-32(20-35(57)58)40(63)49-30(37(60)47-28)18-24-8-12-26(55)13-9-24/h1-3,5-6,8-15,28-34,46,54-56,66H,4,7,16-22,44-45H2,(H,47,60)(H,48,59)(H,49,63)(H,50,65)(H,51,61)(H,52,62)(H,53,64)(H,57,58)/t28-,29-,30-,31-,32-,33-,34-/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](NC1=O)Cc1ccc(cc1)O)CC(=O)O)Cc1ccc(cc1)O)CCCNC(=[NH2])N)Cc1ccccc1)CO
Number of atoms120
Net Charge0
Forcefieldmultiple
Molecule ID310069
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 Time0:13:41 (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