Molecule Type | heteromolecule |
Residue Name (RNME) | ZT5W |
Formula | C36H58O9 |
IUPAC InChI Key | SWNUBPWWSLUXMU-MVNMJQGYSA-N |
IUPAC InChI | InChI=1S/C36H58O9/c1-19(8-9-24(39)32(4,5)45-30-28(43)27(42)26(41)22(17-37)44-30)20-10-13-34(7)29-21(38)16-23-31(2,3)12-11-25(40)36(23)18-35(29,36)15-14-33(20,34)6/h11-12,19-24,26-30,37-39,41-43H,8-10,13-18H2,1-7H3/t19-,20-,21+,22-,23+,24+,26-,27+,28-,29+,30+,33-,34+,35+,36-/m1/s1 |
IUPAC Name | |
Common Name | (7beta,9beta,24S)-7,24-Dihydroxy-1-oxo-9,19-cyclolanost-2-en-25-ylbeta-D-glucopyranoside |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](OC([C@H](CC[C@H]([C@H]2CC[C@@]3([C@]2(C)CC[C@@]24[C@H]3[C@@H](O)C[C@@H]3[C@]4(C2)C(=O)C=CC3(C)C)C)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O |
Number of atoms | 103 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 334432 |
ChemSpider ID | 23343354 |
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 | 0:09:50 (hh:mm:ss) |
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