C17H16O7P2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OIZZ
FormulaC17H16O7P2
IUPAC InChI Key
WWXCZSUGDDMXNR-CQEOPILBSA-N
IUPAC InChI
InChI=1S/C17H16O7P2/c18-25(20-9-17-10-21-26(19,22-11-17)23-12-17)16-8-4-2-6-14(16)13-5-1-3-7-15(13)24-25/h1-8H,9-12H2/t17-,25-,26+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=[P@]12OC[C@](CO1)(CO2)CO[P@]1(=O)Oc2ccccc2c2c1cccc2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID371160
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 Time17:34:09 (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