Molecule Type | heteromolecule |
Residue Name (RNME) | NGPE |
Formula | C15H16O3 |
IUPAC InChI Key | CTXCWPVELDJQRF-GWCFXTLKSA-N |
IUPAC InChI | InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10,13H,5-6H2,1-3H3/t10-,13-/m0/s1 |
IUPAC Name | (3aS,8aS)-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno[5,6-d]furan-2,6-dione |
Common Name | (4aS,9aS)-3,5,8-Trimethyl-4,4a,9,9a-tetrahydroazuleno[6,5-b]furan-2,7-dione |
Canonical SMILES (Daylight) | CC1=C2C[C@H]3C(=CC(=O)C3=C(C[C@@H]2OC1=O)C)C |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274760 |
ChemSpider ID | 2282418 |
ChEMBL ID | 501260 |
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 | 1 day, 2:57:52 (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