Molecule Type | heteromolecule |
Residue Name (RNME) | 7AKC |
Formula | C34H27Br5N4O8 |
IUPAC InChI Key | AHBBQQLIUBAPCY-HQTCRMEMSA-N |
IUPAC InChI | InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,46)(H,41,47)/b42-25-,43-26+ |
IUPAC Name | |
Common Name | (E,Z)-bastadin19 |
Canonical SMILES (Daylight) | O/N=C\1/Cc2cc(Br)c(Oc3cc(cc(c3O)Br)C/C(=N\O)/C(=O)NCCc3cc(c(c(c3)Br)O)Oc3ccc(CCNC1=O)cc3Br)c(c2)Br |
Number of atoms | 78 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304206 |
ChemSpider ID | 23326973 |
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 | 0:04:08 (hh:mm:ss) |
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