Molecule Type | heteromolecule |
Residue Name (RNME) | G9ZW |
Formula | C15H18O |
IUPAC InChI Key | SQAVUCKXPOTTEA-VXGBXAGGSA-N |
IUPAC InChI | InChI=1S/C15H18O/c1-10-4-5-12-11(8-10)9-14-13(6-7-16-14)15(12,2)3/h4-8,11-12H,9H2,1-3H3/t11-,12-/m1/s1 |
IUPAC Name | (4aR,8aS)-4,4,7-trimethyl-8a,9-dihydro-4aH-benzo[f][1]benzoxole |
Common Name | 9,10-dehydrofurodysinin |
Canonical SMILES (Daylight) | CC1=C[C@H]2[C@@H](C=C1)C(C)(C)c1c(C2)occ1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274771 |
ChemSpider ID | 8438170 |
ChEMBL ID | 476078 |
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 | 15:16:49 (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