C46H60N2O10S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DHE9
FormulaC46H60N2O10S
IUPAC InChI Key
NOIWQLGWLQFREC-CONJBBSWSA-N
IUPAC InChI
InChI=1S/C46H61N2O10S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-40(49)55-24-25-56-41(50)30-59-31-42(51)58-32-22-23-38-34(26-32)33(5-2)35-28-48-39(43(35)47-38)27-37-36(44(48)52)29-57-45(53)46(37,54)6-3/h13-14,22-23,26-27,34,54H,4-12,15-21,24-25,28-31H2,1-3H3/b14-13+/t34?,46-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC/C=C/CCCCCCCC(=O)OCCOC(=O)CSCC(=O)OC1=C[C@H]2C(=[N]=C3C(=C2CC)Cn2c3cc3c(c2=O)COC(=O)[C@]3(O)CC)C=C1
Number of atoms119
Net Charge0
Forcefieldmultiple
Molecule ID700005
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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) 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 StateCompleted
Total Processing Time0:20:03 (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

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation