Molecule Type | heteromolecule |
Residue Name (RNME) | W759 |
Formula | C44H28N4O8Zn |
IUPAC InChI Key | KLCWBARYRDUBCZ-CTPWHPEQSA-N |
IUPAC InChI | InChI=1S/C44H28N4O8.Zn/c49-25-9-21(10-26(50)17-25)41-33-1-2-34(45-33)42(22-11-27(51)18-28(52)12-22)36-5-6-38(47-36)44(24-15-31(55)20-32(56)16-24)40-8-7-39(48-40)43(37-4-3-35(41)46-37)23-13-29(53)19-30(54)14-23;/h1-20H,(H8-2,45,46,47,48,49,50,51,52,53,54,55,56);/q-2;+2/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-; |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1cc(O)cc(c1)C1=c2ccc3n2[Zn@@]24n5c1ccc5C(=c1n2c(cc1)C(=c1n4c(=C3c2cc(O)cc(c2)O)cc1)c1cc(O)cc(c1)O)c1cc(O)cc(c1)O |
Number of atoms | 85 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 337969 |
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 | 0:39:44 (hh:mm:ss) |
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