Molecule Type | heteromolecule |
Residue Name (RNME) | C8LT |
Formula | C15H15O5 |
IUPAC InChI Key | FDAUCSBQMOWVJY-JKNGDPHESA-N |
IUPAC InChI | InChI=1S/C15H16O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,14,16-17,19H,6H2,1-2H3/t7-,14+,15+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H]1CC(=C2[C@]([C@H]1O)(C)Oc1c(C2=O)c(O)ccc1)O |
Number of atoms | 35 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 371208 |
ChEMBL ID | 1098106 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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