Molecule Type | heteromolecule |
Residue Name (RNME) | T97Q |
Formula | C42H42F3N7O6S |
IUPAC InChI Key | LQCOXVBLWRUYLH-VVTIBKNXSA-N |
IUPAC InChI | InChI=1S/C42H42F3N7O6S/c43-42(44,45)28-13-9-12-27(20-28)30-31(33(54)24-10-5-4-6-11-24)37(46)59-36(30)25-14-16-26(17-15-25)40(57)48-19-8-3-1-2-7-18-47-38-32-39(50-22-49-38)52(23-51-32)41-35(56)34(55)29(21-53)58-41/h4-6,9-17,20,22-23,29,34-35,41,47,53,55-56H,1-3,7-8,18-19,21,46H2,(H,48,57)/t29-,34-,35-,41-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2NCCCCCCCNC(=O)c1ccc(cc1)c1sc(c(c1c1cccc(c1)C(F)(F)F)C(=O)c1ccccc1)N |
Number of atoms | 101 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338111 |
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 | 0:15:14 (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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