Molecule Type | heteromolecule |
Residue Name (RNME) | HZSS |
Formula | C26H40NO6S |
IUPAC InChI Key | XKMXHVSGXCPXCS-KKQRBIROSA-N |
IUPAC InChI | InChI=1S/C26H40NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,14,16,19-22,24,28,30H,7-9,11-13H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1 |
IUPAC Name | |
Common Name | (−)-EpothiloneA |
Canonical SMILES (Daylight) | O=C1O[C@@H](C[C@@H]2O[C@@H]2CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/C1=[N]=C(SC1)C)/C |
Number of atoms | 74 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 102204 |
ChemSpider ID | 395491 |
ChEMBL ID | 329993 |
PDB hetId | EP |
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 | 5:44:52 (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