Molecule Type | heteromolecule |
Residue Name (RNME) | 9TRV |
Formula | C21H33O5 |
IUPAC InChI Key | NZGIZULLTIATQD-XPVACGFISA-N |
IUPAC InChI | InChI=1S/C21H34O5/c22-13-5-7-14-12(8-13)9-17(23)21-15-6-4-11(2-1-3-19(25)26)20(15)18(24)10-16(14)21/h11-18,20-24H,1-10H2,(H,25,26)/t11-,12-,13+,14-,15-,16+,17+,18+,20+,21-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]=C(CCC[C@H]1CC[C@H]2[C@@H]1[C@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@@H]1CC[C@H](C2)O)O |
Number of atoms | 59 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 328106 |
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 | 0:01:50 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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