Molecule Type | heteromolecule |
Residue Name (RNME) | OIZZ |
Formula | C17H16O7P2 |
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 atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 371160 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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 |
Current Processing State | Completed |
Total Processing Time | 17:34:09 (hh:mm:ss) |
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.
Access to this feature is currently restricted