Molecule Type | heteromolecule |
Residue Name (RNME) | N7UU |
Formula | C48H48N8Zn |
IUPAC InChI Key | XWOSAEWCOSVNDP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C48H48N8.Zn/c1-45(2,3)25-13-17-29-33(21-25)41-49-37(29)54-42-35-23-27(47(7,8)9)15-19-31(35)39(51-42)56-44-36-24-28(48(10,11)12)16-20-32(36)40(52-44)55-43-34-22-26(46(4,5)6)14-18-30(34)38(50-43)53-41;/h13-24H,1-12H3;/q-2;+2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(c1ccc2c(c1)[C]1=[N]=c3c4ccc(cc4c4=[N]=[C]5=[N]6[Zn@]7([N]=1C2=[N]=[C]1=c2cc(ccc2=[C](=[N]=C6c2c5ccc(c2)C(C)(C)C)N71)C(C)(C)C)n34)C(C)(C)C)(C)C |
Number of atoms | 105 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 367081 |
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 | 0:14:08 (hh:mm:ss) |
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