Molecule Type | heteromolecule |
Residue Name (RNME) | XDZA |
Formula | C32H52N4O10 |
IUPAC InChI Key | QPRLLKUAUMTHGL-HAJZQCNJSA-N |
IUPAC InChI | InChI=1S/C32H52N4O10/c1-17(2)15-24(32(7,44)21(6)37)34-29(40)25(19(4)45-8)36-30(41)26(20(5)46-9)35-28(39)18(3)27(38)33-23(31(42)43)16-22-13-11-10-12-14-22/h10-14,17-21,23-26,37,44H,15-16H2,1-9H3,(H,33,38)(H,34,40)(H,35,39)(H,36,41)(H,42,43)/t18-,19-,20+,21-,23-,24-,25-,26-,32+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@H](O)[C@@](O)([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(=O)N[C@H](C(=O)O)Cc1ccccc1)[C@H](OC)C)[C@@H](OC)C)CC(C)C)C |
Number of atoms | 98 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330916 |
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 | 0:13:01 (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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