Molecule Type | heteromolecule |
Residue Name (RNME) | FMP0 |
Formula | C19H14S6 |
IUPAC InChI Key | YDOWRJUFFXRDHH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H14S6/c1-4-14-10-15(5-1)22-23-18-8-3-9-19(12-18)25-24-17-7-2-6-16(11-17)21-20-13-14/h1-12H,13H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1cc2SSc3cccc(c3)CSSc3cc(SSc(c1)c2)ccc3 |
Number of atoms | 39 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 854313 |
Visibility | Public |
Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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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 | 12:26:10 (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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