Molecule Type | heteromolecule |
Residue Name (RNME) | PJL9 |
Formula | C22H38N3O13 |
IUPAC InChI Key | DBISTCCTLTVHBH-ZUJOXESUSA-N |
IUPAC InChI | InChI=1S/C22H39N3O13/c1-14(28)25-18-15(29)10-22(21(33)34,38-20(18)19(32)16(30)12-26)11-17(31)24-3-5-36-7-9-37-8-6-35-4-2-23-13-27/h13,15-16,18-20,26,29-30,32H,2-12H2,1H3,(H,23,27)(H,24,31)(H,25,28)(H,33,34)/t15-,16-,18+,19-,20+,22-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=CNCCOCCOCCOCCNC(=O)C[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@H]([C@H](CO)O)O)NC(=O)C)C(=O)O |
Number of atoms | 76 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 29908 |
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 | 0:16:22 (hh:mm:ss) |
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