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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 | Template |
| Total Processing Time | NA (hh:mm:ss) |
| Molecule Type | heteromolecule |
| Residue Name (RNME) | SJI7 |
| Formula | C243N324 |
| IUPAC InChI Key | DOIQSVSCQUFKTR-UHFFFAOYSA-N |
| IUPAC InChI | None |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | N[C]1=[N]=[C]2=[N]=[C]3=[N]=[C]4=[N]=[C]5=[N]=[C]6=[N]=[C]7=[N]=[C]8=[N]=[C]9=[N]=[C]%10=[N]=[C]%11=[N]=[C]%12=[N]=[C]%13=[N]=[C]%14=[N]=[C]%15=[N]=[C](=[N]=[C](=[N]=%15)N([C]%15=[N]=[C]%16=[N]=[C](=[N]=%15)N([C]%15=[N]=[C]%17=[N]=[C](=[N]=%15)N([C]%15=[N]=[C]%18=[N]=[C](=[N]=%15)N([C]%15=[N]=[C]%19=[N]=[C](=[N]=%15)N([C]%15=[N]=[C]%20=[N]=[C](=[N]=%15)N([C]%15=[N]=[C]%21=[N]=[C](=[N]=%15)N([C]%15=[N]=[C]%22=[N]=[C](=[N]=%15)N([C]%15=NCN=CN=%15)[C]%15=NCN=[C](=[N]=%15)N%15[C]%23=[N]=[C]%24=[N]=[C](=[N]=%23)N%23[C]%25=[N]=[C]%26=[N]=[C](=[N]=%25)N%25[C]%27=[N]=[C]%28=[N]=[C](=[N]=%27)N%27[C]%29=[N]=[C]%30=[N]=[C](=[N]=%29)N%29[C]%31=[N]=[C]%32=[N]=[C](=[N]=%31)N%31[C]%33=[N]=[C]%34=[N]=[C](=[N]=%33)N([C]%33=[N]=[C](=[N]=[C](=[N]=%33)N)N([C](=[N]=1)=[N]=2)[C]1=[N]=[C]2=[N]=[C](=[N]=1)N([C](=[N]=3)=[N]=4)[C]1=[N]=[C]3=[N]=[C](=[N]=1)N([C](=[N]=5)=[N]=6)[C]1=[N]=[C]4=[N]=[C](=[N]=1)N([C](=[N]=7)=[N]=8)[C]1=[N]=[C]5=[N]=[C](=[N]=1)N([C](=[N]=9)=[N]=%10)[C]1=[N]=[C]6=[N]=[C](=[N]=1)N([C](=[N]=%11)=[N]=%12)[C]1=[N]=[C](=[N]=[C](=[N]=1)N%16[C](=[N]=%13)=[N]=%14)N%17[C]1=[N]=[C]7=[N]=[C](=[N]=1)N%18[C]1=[N]=[C]8=[N]=[C](=[N]=1)N%19[C]1=[N]=[C]9=[N]=[C](=[N]=1)N%20[C]1=[N]=[C]%10=[N]=[C](=[N]=1)N%21[C]1=[N]=[C](=[N]=[C](=[N]=1)N%22%24)N%26[C]1=[N]=[C]%11=[N]=[C](=[N]=1)N%10[C]1=[N]=[C]%10=[N]=[C](=[N]=1)N9[C]1=[N]=[C]9=[N]=[C](=[N]=1)N8[C]1=[N]=[C](=[N]=[C](=[N]=1)N67)N5[C]1=[N]=[C]5=[N]=[C](=[N]=1)N9[C]1=[N]=[C]6=[N]=[C](=[N]=1)N%10[C]1=[N]=[C](=[N]=[C](=[N]=1)N%28%11)N%30[C]1=[N]=[C]7=[N]=[C](=[N]=1)N6[C]1=[N]=[C](=[N]=[C](=[N]=1)N45)N3[C]1=[N]=[C](=[N]=[C](=[N]=1)N%327)N%342)[C]1=[N]=[C](=[N]=[C](=[N]=1)N1[C]2=[N]=[C]%31=[N]=[C](=[N]=2)N2[C]3=[N]=[C]%29=[N]=[C](=[N]=3)N3[C]4=[N]=[C]%27=[N]=[C](=[N]=4)N4[C]5=[N]=[C]%25=[N]=[C](=[N]=5)N5[C]6=[N]=[C]%23=[N]=[C](=[N]=6)N([C]6=[N]=[C]%15=NCN=6)[C]6=NCN=[C](=[N]=6)N6[C]7=[N]=[C]5=[N]=[C](=[N]=7)N5[C]7=[N]=[C]4=[N]=[C](=[N]=7)N4[C]7=[N]=[C]3=[N]=[C](=[N]=7)N3[C]7=[N]=[C]2=[N]=[C](=[N]=7)N([C]2=[N]=[C]1=[N]=[C](=[N]=2)N)[C]1=[N]=[C](=[N]=[C](=[N]=1)N1[C]2=[N]=[C]3=[N]=[C](=[N]=2)N2[C]3=[N]=[C]4=[N]=[C](=[N]=3)N3[C]4=[N]=[C]5=[N]=[C](=[N]=4)N([C]4=[N]=[C]6=NCN=4)[C]4=NCN=[C](=[N]=4)N4[C]5=[N]=[C]3=[N]=[C](=[N]=5)N3[C]5=[N]=[C]2=[N]=[C](=[N]=5)N([C]2=[N]=[C]1=[N]=[C](=[N]=2)N)[C]1=[N]=[C](=[N]=[C](=[N]=1)N1[C]2=[N]=[C]3=[N]=[C](=[N]=2)N([C]2=[N]=[C]4=NCN=2)[C]2=NCN=[C](=[N]=2)N([C]2=[N]=[C]1=[N]=[C](=[N]=2)N)[C]1=NCN=[C](=[N]=1)N)N)N)N)[C]1=NCN=CN=1)[C]1=NCN=CN=1)[C]1=NCN=CN=1)[C]1=NCN=CN=1)[C]1=NCN=CN=1)[C]1=NCN=CN=1)[C]1=NCN=CN=1)N[C]1=NCN=CN=1 |
| Number of atoms | 567 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1164218 |
| Visibility | Public |
| Molecule Tags |
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