Molecule Type | heteromolecule |
Residue Name (RNME) | WIXJ |
Formula | C36H31N3O12S2 |
IUPAC InChI Key | POIKPOKDKSOLIB-VABKMULXSA-N |
IUPAC InChI | InChI=1S/C36H33N3O12S2/c40-25(41)17-23(36(46)47)39-34(44)21(15-19-7-3-1-4-8-19)37-33(43)22(16-20-9-5-2-6-10-20)38-35(45)26(42)30-28-29(51-14-13-50-28)32(53-30)31-27-24(18-52-31)48-11-12-49-27/h1-10,18,21-23H,11-17H2,(H,37,43)(H,38,45)(H,39,44)(H,40,41)(H,46,47)/t21-,22-,23-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]C(=O)C[C@@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(=O)c1sc(c2c1OCCO2)c1scc2c1OCCO2)Cc1ccccc1)Cc1ccccc1 |
Number of atoms | 84 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 701107 |
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 | 4:51:04 (hh:mm:ss) |
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