Molecule Type | heteromolecule |
Residue Name (RNME) | 4DGR |
Formula | C32H49N5O12 |
IUPAC InChI Key | GRYAIPAGLKNYLS-RYXUVLHMSA-N |
IUPAC InChI | InChI=1S/C32H49N5O12/c1-16(2)11-23(32(48)24(41)14-33-22(15-38)19(5)49-32)35-29(44)28(18(4)40)37-30(45)27(17(3)39)36-26(43)13-25(42)34-21(31(46)47)12-20-9-7-6-8-10-20/h6-10,15-19,21-24,27-28,33,39-41,48H,11-14H2,1-5H3,(H,34,42)(H,35,44)(H,36,43)(H,37,45)(H,46,47)/t17-,18+,19+,21+,22+,23+,24-,27+,28+,32-/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@]1(O)[C@H](O)CN[C@@H](C=O)[C@@H](O1)C)CC(C)C |
Number of atoms | 98 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 332877 |
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 | 0:15:23 (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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