Molecule Type | heteromolecule |
Residue Name (RNME) | ZAUV |
Formula | C15H16O3 |
IUPAC InChI Key | KTTIHIGGDOOVBX-UVBAXCRRSA-N |
IUPAC InChI | InChI=1S/C15H16O3/c1-6-10(16)4-8-11(6)13-12(7(2)14(17)18-13)9-5-15(8,9)3/h8-9,12-13H,2,4-5H2,1,3H3/t8-,9-,12-,13+,15+/m1/s1 |
IUPAC Name | |
Common Name | (3aS,3bR,4aR,4bS,7bR)-4a,7-Dimethyl-3-methylene-3a,4,4a,4b,5,7b-hexahydrocyclopropa[6,7]indeno[4,5-b]furan-2,6(3H,3bH)-dione |
Canonical SMILES (Daylight) | CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3[C@@H]3[C@@]([C@@H]2CC1=O)(C)C3 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274776 |
ChemSpider ID | 24702703 |
ChEMBL ID | 485060 |
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 | 21:17:56 (hh:mm:ss) |
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