Molecule Type | heteromolecule |
Residue Name (RNME) | FQD3 |
Formula | C48H34O9S9 |
IUPAC InChI Key | JLPFHNGXSNWYMR-BVNRCNEQSA-N |
IUPAC InChI | InChI=1S/C48H34O9S9/c49-58-33-1-5-35(6-2-33)60(51)37-9-13-39(14-10-37)62(53)41-17-21-43(22-18-41)64(55)45-25-29-47(30-26-45)66(57)48-31-27-46(28-32-48)65(56)44-23-19-42(20-24-44)63(54)40-15-11-38(12-16-40)61(52)36-7-3-34(59-50)4-8-36/h1-32,58-59H/t60-,61+,62-,63+,64-,65+,66- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=Sc1ccc(cc1)[S@@](=O)c1ccc(cc1)[S@@](=O)c1ccc(cc1)[S@@](=O)c1ccc(cc1)[S@@](=O)c1ccc(cc1)[S@@](=O)c1ccc(cc1)[S@@](=O)c1ccc(cc1)[S@@](=O)c1ccc(cc1)S=O |
Number of atoms | 100 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719494 |
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 | 0:22:27 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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