Molecule Type | heteromolecule |
Residue Name (RNME) | 3D2U |
Formula | C25H33N3O3S2 |
IUPAC InChI Key | BGDXIBRNPWZZOB-FYHMSGCOSA-N |
IUPAC InChI | InChI=1S/C25H35N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-13,16-18,21H,14-15H2,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1 |
IUPAC Name | |
Common Name | (+)-myxothiazolA |
Canonical SMILES (Daylight) | CO/C(=C/C(=O)N)/[C@H](C)[C@@H](OC)/C=C/C1=[N]=C(SC1)C1=[N]=C(SC1)[C@H](/C=C/C=C/C(C)C)C |
Number of atoms | 66 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313687 |
ChemSpider ID | 9148180 |
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 | 2:00:25 (hh:mm:ss) |
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