| Molecule Type | heteromolecule |
| Residue Name (RNME) | NQWE |
| Formula | C32H23N12Zn |
| IUPAC InChI Key | TVAQZBUUOZCKSI-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C32H27N12.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;/h1-5,8-9,12H,6-7,10-11,34H2,33,35-36H3;/q-2;+2 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [NH3]C1=CCC2=C(C1)[C]1=[N]=c3c4ccc(cc4c4=[N]=[C]5=[N]6[Zn@]7([N]=1C2=[N]=[C]1=c2cc([NH3])ccc2=[C](=[N]=C6C2=C5CC=C(C2)N)N71)n34)[NH3] |
| Number of atoms | 68 |
| Net Charge | 3 |
| Forcefield | multiple |
| Molecule ID | 569402 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
| 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 | 0:04:22 (hh:mm:ss) |
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
