Molecule Type | heteromolecule |
Residue Name (RNME) | G1O8 |
Formula | C30H48N4O10 |
IUPAC InChI Key | CGDPHLCKBQRWRA-KDEQULTQSA-N |
IUPAC InChI | InChI=1S/C30H48N4O10/c1-15(2)13-22(30(7,44)19(6)37)32-27(40)23(17(4)35)34-28(41)24(18(5)36)33-26(39)16(3)25(38)31-21(29(42)43)14-20-11-9-8-10-12-20/h8-12,15-19,21-24,35-37,44H,13-14H2,1-7H3,(H,31,38)(H,32,40)(H,33,39)(H,34,41)(H,42,43)/t16-,17-,18+,19-,21-,22-,23-,24-,30+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(=O)N[C@H](C(=O)O)Cc1ccccc1)[C@H](O)C)C(=O)N[C@H]([C@@](O)(C)[C@@H](O)C)CC(C)C |
Number of atoms | 92 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330912 |
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 | 0:08:20 (hh:mm:ss) |
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