Molecule Type | heteromolecule |
Residue Name (RNME) | OAV9 |
Formula | C41H40F3N7O6S |
IUPAC InChI Key | GMHORXLSWZVALD-IYRWRCLLSA-N |
IUPAC InChI | InChI=1S/C41H40F3N7O6S/c42-41(43,44)27-12-8-11-26(19-27)29-30(32(53)23-9-4-3-5-10-23)36(45)58-35(29)24-13-15-25(16-14-24)39(56)47-18-7-2-1-6-17-46-37-31-38(49-21-48-37)51(22-50-31)40-34(55)33(54)28(20-52)57-40/h3-5,8-16,19,21-22,28,33-34,40,46,52,54-55H,1-2,6-7,17-18,20,45H2,(H,47,56)/t28-,33-,34-,40-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC(F)(F)c1cc(ccc1)c1c(c(sc1c1ccc(cc1)C(=O)NCCCCCCNC1=[N]=[CH]=[N]=C2C1=[N]=CN2[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO)N)C(=O)c1ccccc1 |
Number of atoms | 98 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 331013 |
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 | 0:10:21 (hh:mm:ss) |
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