Molecule Type | heteromolecule |
Residue Name (RNME) | ODKI |
Formula | C32H24N12Zn |
IUPAC InChI Key | PZUAVZADIJQUBL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C32H26N12.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;/h1-7,9-11H,8,12H2,33-36H3;/q-2;+2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]c1ccc2c(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)[NH3])N71)n34)[NH3] |
Number of atoms | 69 |
Net Charge | 4 |
Forcefield | multiple |
Molecule ID | 569403 |
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 | 0:05:09 (hh:mm:ss) |
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