Molecule Type | heteromolecule |
Residue Name (RNME) | 6O9F |
Formula | C22H28B2Cl2O4 |
IUPAC InChI Key | TYHWOQHCFSNRIR-GEEKYZPCSA-N |
IUPAC InChI | InChI=1S/C22H28B2Cl2O4/c25-17-19-20(28-23(27-19)13-5-1-6-14(23)8-2-7-13)18(26)22-21(17)29-24(30-22)15-9-3-10-16(24)12-4-11-15/h13-16H,1-12H2/t13-,14+,15-,16+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1c2O[B@]3(Oc2c(c2c1O[B@]1(O2)[C@@H]2CCC[C@H]1CCC2)Cl)[C@@H]1CCC[C@H]3CCC1 |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714616 |
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 | 0:08:07 (hh:mm:ss) |
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