Molecule Type | heteromolecule |
Residue Name (RNME) | E438 |
Formula | C30H27BrCl2O8 |
IUPAC InChI Key | VBPSRGCJSHVRCC-BJLXPSRBSA-N |
IUPAC InChI | InChI=1S/C30H27BrCl2O8/c1-11-7-12(39-4)8-15(40-5)18(11)13-9-16(41-6)23(32)14-10-17-29(2,3)21-20(25(34)24(33)26(35)22(21)31)28(37)30(17,38)27(36)19(13)14/h7-9,17,34-35,38H,10H2,1-6H3/t17-,30-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1cc(C)c(c(c1)OC)c1cc(OC)c(c2c1C(=O)[C@@]1([C@H](C2)C(C)(C)c2c(C1=O)c(O)c(c(c2Br)O)Cl)O)Cl |
Number of atoms | 68 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366438 |
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 | 0:08:22 (hh:mm:ss) |
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