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 | Template |
Total Processing Time | 1 day, 11:07:17 (hh:mm:ss) |
Error recorded | Covalent bonds changed during DFT optimisation. |
Molecule Type | heteromolecule |
Residue Name (RNME) | 9KLR |
Formula | C9H9FIN2O9P |
IUPAC InChI Key | NJSVPTGGTXIMLP-UMMCILCDSA-N |
IUPAC InChI | InChI=1S/C9H11FIN2O9P/c10-3-6(11)13(9(17)12-7(3)16)8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1H2,(H,12,16,17)(H2,18,19,20)/t2-,4-,5-,8-/m1/s1 |
IUPAC Name | [(2R,3S,4R,5R)-5-(5-fluoro-6-iodo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate |
Common Name | 5-Fluoro-6-iodouridine5'-(dihydrogenphosphate) |
Canonical SMILES (Daylight) | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(=O)[nH]c(=O)c(c1I)F)COP(=O)(O)O |
Number of atoms | 32 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 274355 |
ChemSpider ID | 17281414 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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.