Molecule Type | heteromolecule |
Residue Name (RNME) | 507A |
Formula | C10H18O6 |
IUPAC InChI Key | ZJFGNUOHUSWLNB-KZZCMQFTSA-N |
IUPAC InChI | InChI=1S/C10H18O6/c1-3-4-16-10-8(14)6(12)5(11)7(13)9(10)15-2/h3,5-14H,1,4H2,2H3/t5-,6-,7-,8-,9+,10+/m0/s1 |
IUPAC Name | (1S,2S,3S,4S,5R,6R)-5-methoxy-6-prop-2-enoxycyclohexane-1,2,3,4-tetrol |
Common Name | (1S,2S,3S,4S,5R,6R)-5-(Allyloxy)-6-methoxy-1,2,3,4-cyclohexanetetrol |
Canonical SMILES (Daylight) | C=CCO[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1OC)O)O |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274710 |
ChemSpider ID | 9645163 |
ChEMBL ID | 493533 |
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 | 16:48:12 (hh:mm:ss) |
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