Molecule Type | heteromolecule |
Residue Name (RNME) | ANGS |
Formula | C15H13ClO5 |
IUPAC InChI Key | OMTKEJWBQVTEHK-ZLGGFXMGSA-N |
IUPAC InChI | InChI=1S/C15H13ClO5/c1-3-4-5-6-7-11-13(16)14(18)15(21-11)12(8-9-19-15)20-10(2)17/h7-9,12-14,18H,1-2H3/b11-7+/t12-,13-,14+,15-/m1/s1 |
IUPAC Name | [(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate |
Common Name | (4R,5S,7E,8S,9R)-8-Chloro-7-(2,4-hexadiyn-1-ylidene)-9-hydroxy-1,6-dioxaspiro[4.4]non-2-en-4-ylacetate |
Canonical SMILES (Daylight) | CC#CC#C/C=C\1/O[C@]2([C@H]([C@@H]1Cl)O)OC=C[C@H]2OC(=O)C |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274752 |
ChemSpider ID | 9805682 |
ChEMBL ID | 452620 |
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 | 1 day, 6:47:10 (hh:mm:ss) |
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