Molecule Type | heteromolecule |
Residue Name (RNME) | 1YGX |
Formula | C27H20Cl2N2O4 |
IUPAC InChI Key | JARHIGUMUXQXQK-WCZMLVOGSA-N |
IUPAC InChI | InChI=1S/C27H20Cl2N2O4/c28-20-3-7-24(32)18(12-20)14-30-22-10-16(1-5-26(22)34)9-17-2-6-27(35)23(11-17)31-15-19-13-21(29)4-8-25(19)33/h1-8,10-15,32-35H,9H2/b30-14+,31-15+ |
IUPAC Name | |
Common Name | 2,2'-{Methylenebis[(6-hydroxy-3,1-phenylene)nitrilo(E)methylylidene]bis(4-chlorophenol) |
Canonical SMILES (Daylight) | Oc1c(cc(cc1)Cc1cc(/N=C/c2c(O)ccc(c2)Cl)c(O)cc1)/N=C/c1c(O)ccc(Cl)c1 |
Number of atoms | 55 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304009 |
ChemSpider ID | 22938899 |
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 | 0:02:39 (hh:mm:ss) |
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