C46H93O11P2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DPG
FormulaC46H93O11P2
IUPAC InChI Key
TZXJQSKPTCRGCA-QVBLKRSVSA-N
IUPAC InChI
InChI=1S/C46H96O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-57-59(51,52)56-34-45(47)33-55-58(48,49)50)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,51,52)(H2,48,49,50)/t39-,40-,41+,42+,43-,44-,45-,46+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](CCC[C@@H](CCC[C@H](CCCC(C)C)C)C)CCOC[C@H](CO[P@@](=O)(OC[C@H](CO[P@@](=[O-])(O)[O-])O)[O-])OCC[C@H](CCC[C@@H](CCC[C@H](CCCC(C)C)C)C)C
Number of atoms152
Net Charge-3
Forcefieldmultiple
Molecule ID13560
PDB hetId DPG
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 Time21:00:40 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use