Molecule Type | heteromolecule |
Residue Name (RNME) | HGBG |
Formula | C32H20N12Zn |
IUPAC InChI Key | MRZLXCLKVYSQDE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C32H24N12.Zn/c33-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34)2-6-18(22)27(38-30)43-32-24-12-16(36)4-8-20(24)28(40-32)44-31-23-11-15(35)3-7-19(23)26(39-31)42-29;/h1-6,9-10H,7-8,11-12,33-36H2;/q-2;+2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Nc1ccc2c(c1)C1=[N]=[C]3=C4CC=C(CC4=[C]4=[N]=C5[N]6=[C](=[N]=c7n8[Zn@]6([N]1=[C]2=[N]=c8c1cc(N)ccc71)N34)C1=C5CC=C(C1)N)N |
Number of atoms | 65 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 364600 |
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 | 0:08:58 (hh:mm:ss) |
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