Molecule Type | heteromolecule |
Residue Name (RNME) | FD7Z |
Formula | C56H22N4O8S12 |
IUPAC InChI Key | OXKSGGOSUOIHSS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C56H22N4O8S12/c61-49-19-18-70-42(35(19)50(62)57-49)28-10-4-22(72-28)23-5-12-30(73-23)45-38-39(54(66)59-53(38)65)46(79-45)32-14-8-26(76-32)27-9-16-34(77-27)48-41-40(55(67)60-56(41)68)47(80-48)33-15-7-25(75-33)24-6-13-31(74-24)44-37-36(51(63)58-52(37)64)43(78-44)29-11-3-21(71-29)20-2-1-17-69-20/h1-18H,(H,57,61,62)(H,58,63,64)(H,59,65,66)(H,60,67,68) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1cc(sc1c1sc(c2c1C(=O)NC2=O)c1sc(cc1)c1sc(cc1)c1sc(c2c1C(=O)NC2=O)c1sc(cc1)c1sc(cc1)c1sc(c2c1C(=O)NC2=O)c1sc(cc1)c1sc(cc1)c1scc2c1C(=O)NC2=O)c1sccc1 |
Number of atoms | 102 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304055 |
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 | 0:18:16 (hh:mm:ss) |
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