Molecule Type | heteromolecule |
Residue Name (RNME) | GBMN |
Formula | C29H24Cl4O8 |
IUPAC InChI Key | RAPTZTAHJXHERF-MHTXLSKPSA-N |
IUPAC InChI | InChI=1S/C29H24Cl4O8/c1-9-16(12(34)8-14(41-5)20(9)30)10-6-13(40-4)21(31)11-7-15-28(2,3)19-18(24(35)23(33)25(36)22(19)32)27(38)29(15,39)26(37)17(10)11/h6,8,15,34-36,39H,7H2,1-5H3/t15-,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)c(Cl)c(c(c2O)Cl)O |
Number of atoms | 65 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366436 |
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 | 0:08:08 (hh:mm:ss) |
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