Molecule Type | heteromolecule |
Residue Name (RNME) | W1V3 |
Formula | C30H26O14 |
IUPAC InChI Key | NBAZENYUDPJQIH-CPCUZDQESA-N |
IUPAC InChI | InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3-/t21-,24-,26-,27-,30+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)/C=C\c1ccc(cc1)O |
Number of atoms | 70 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 598214 |
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 | 0:06:11 (hh:mm:ss) |
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