Molecule Type | heteromolecule |
Residue Name (RNME) | EF0B |
Formula | C47H34F12N8O4SZn |
IUPAC InChI Key | TWBLXEMDDRFJRF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C47H34F12N8O4S.Zn/c48-42(49)45(54,55)19-69-23-6-10-27-31(16-23)39-62-35(27)60-34-26-9-5-22(68-13-3-1-2-4-14-72)15-30(26)38(61-34)63-36-28-11-7-24(70-20-46(56,57)43(50)51)17-32(28)40(65-36)67-41-33-18-25(71-21-47(58,59)44(52)53)8-12-29(33)37(64-39)66-41;/h5-12,15-18,42-44H,1-4,13-14,19-21H2,(H-2,61,62,65,66,72);/q-2;+2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SCCCCCCOc1ccc2c(c1)[C]1=[N]=c3c4ccc(cc4c4=[N]=[C]5=[N]6[Zn@]7([N]=1C2=[N]=[C]1=c2ccc(cc2=[C](=[N]=C6c2c5cc(cc2)OCC(C(F)F)(F)F)N71)OCC(C(F)F)(F)F)n34)OCC(C(F)F)(F)F |
Number of atoms | 107 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 156792 |
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 | 0:12:58 (hh:mm:ss) |
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