Molecule Type | heteromolecule |
Residue Name (RNME) | 6WKC |
Formula | C29H26Cl2O8 |
IUPAC InChI Key | DZLMIXIOUIFBDM-ACSYHNTCSA-N |
IUPAC InChI | InChI=1S/C29H26Cl2O8/c1-11-21(17(34)10-19(39-5)24(11)30)13-8-18(38-4)25(31)14-9-20-28(2,3)15-6-12(32)7-16(33)23(15)27(36)29(20,37)26(35)22(13)14/h6-8,10,20,32-34,37H,9H2,1-5H3/t20-,29-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1cc(c2c(O)cc(c(c2C)Cl)OC)c2c(c1Cl)C[C@H]1[C@](C2=O)(O)C(=O)c2c(C1(C)C)cc(cc2O)O |
Number of atoms | 65 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366440 |
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 | 0:08:28 (hh:mm:ss) |
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