Molecule Type | heteromolecule |
Residue Name (RNME) | EKVY |
Formula | C26H44NO7S |
IUPAC InChI Key | RUSPUROVIKPZOK-LYAOZUTLSA-N |
IUPAC InChI | InChI=1S/C26H47NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30,32-34H,4-14H2,1-3H3,(H,27,31)/t15-,16-,17-,18+,19+,20-,21+,22+,24-,25+,26-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H]1CC[C@@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@@H](O)[C@@]2([C@@H]1CC[C@@H]2[C@H](CCC(=O)NCCS(O)(O)O)C)C)O)C |
Number of atoms | 79 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 303937 |
Visibility | Public |
Molecule Tags |
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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 | 0:04:09 (hh:mm:ss) |
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