Molecule Type | heteromolecule |
Residue Name (RNME) | Z879 |
Formula | C37H48N6O5S2 |
IUPAC InChI Key | JNNYOKUGTMULNH-KZSKQGQKSA-N |
IUPAC InChI | InChI=1S/C37H50N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,23-25,28,30-33,44H,16-18,20-22H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,30?,31-,32+,33-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(N[C@H]([C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(CC1=[N]=C(SC1)C(C)C)C)O)Cc1ccccc1)OC[C@H]1C=[N]=CS1 |
Number of atoms | 98 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 344873 |
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 | 0:16:07 (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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