Molecule Type | heteromolecule |
Residue Name (RNME) | 1KKB |
Formula | C30H27N3O10S |
IUPAC InChI Key | PLDYXYQNBUAILS-ACRUOGEOSA-N |
IUPAC InChI | InChI=1S/C30H29N3O10S/c34-23(35)15-21(30(40)41)33-28(38)19(13-17-7-3-1-4-8-17)31-27(37)20(14-18-9-5-2-6-10-18)32-29(39)24(36)26-25-22(16-44-26)42-11-12-43-25/h1-10,16,19-21H,11-15H2,(H,31,37)(H,32,39)(H,33,38)(H,34,35)(H,40,41)/t19-,20-,21-/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)c1scc2c1OCCO2)Cc1ccccc1)Cc1ccccc1 |
Number of atoms | 71 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 701106 |
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 | 3:26:04 (hh:mm:ss) |
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