Molecule Type | heteromolecule |
Residue Name (RNME) | 11S2 |
Formula | C29H46N4O10 |
IUPAC InChI Key | UZHMIGUXAJHSRQ-IUYMRWCRSA-N |
IUPAC InChI | InChI=1S/C29H46N4O10/c1-15(2)12-21(29(6,43)18(5)36)31-26(39)25(17(4)35)33-27(40)24(16(3)34)32-23(38)14-22(37)30-20(28(41)42)13-19-10-8-7-9-11-19/h7-11,15-18,20-21,24-25,34-36,43H,12-14H2,1-6H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)(H,41,42)/t16-,17+,18+,20+,21+,24+,25+,29-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)[C@H](O)C)C(=O)N[C@H]([C@](O)([C@@H](O)C)C)CC(C)C |
Number of atoms | 89 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330914 |
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 | 0:09:09 (hh:mm:ss) |
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