Molecule Type | heteromolecule |
Residue Name (RNME) | LACC |
Formula | C21H35Cl7O7 |
IUPAC InChI Key | IAPCXICJBVPXAV-JOKHQGGGSA-N |
IUPAC InChI | InChI=1S/C21H35Cl7O7/c22-1-15(10-31-19(5-26)12-33-17(3-24)8-29)16(2-23)11-32-20(6-27)14-35-21(7-28)13-34-18(4-25)9-30/h3,15-16,18-21,29-30H,1-2,4-14H2/b17-3-/t15-,16-,18+,19-,20-,21+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | ClC[C@H](OC[C@H](CCl)[C@@H](CCl)CO[C@@H](CCl)CO/C(=C\Cl)/CO)CO[C@@H](CO[C@@H](CO)CCl)CCl |
Number of atoms | 70 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 331625 |
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 | 0:06:18 (hh:mm:ss) |
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