Molecule Type | heteromolecule |
Residue Name (RNME) | IY92 |
Formula | C36H30N6O3S3 |
IUPAC InChI Key | WKPDWTCQWIYKDG-QKDODKLFSA-N |
IUPAC InChI | InChI=1S/C36H33N6O3S3/c43-31-28-20-47-35(41-28)26(17-23-12-6-2-7-13-23)39-33(45)30-21-48-36(42-30)27(18-24-14-8-3-9-15-24)38-32(44)29-19-46-34(40-29)25(37-31)16-22-10-4-1-5-11-22/h1-15,25-27H,16-21H2,(H,37,43)(H,38,44)(H,39,45)/t25-,26-,27-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1N[C@H](C2=[N]=C(C(=O)N[C@H](C3=[N]=C(C(=O)N[C@H](C4=[N]=C1CS4)Cc1ccccc1)CS3)Cc1ccccc1)CS2)Cc1ccccc1 |
Number of atoms | 78 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330461 |
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 | 0:03:50 (hh:mm:ss) |
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