Molecule Type | heteromolecule |
Residue Name (RNME) | JED1 |
Formula | C32H26ClN3O3 |
IUPAC InChI Key | ZWISCPHQDAWKQH-XYOKQWHBSA-N |
IUPAC InChI | InChI=1S/C32H27ClN3O3/c33-24-11-9-23-10-13-25(34-28(23)17-24)12-8-21-4-3-5-22(16-21)19-36-29-7-2-1-6-26(29)27-20-35(15-14-30(27)36)31(37)18-32(38)39/h1-13,16-17,23H,14-15,18-20H2,(H,38,39)/b12-8+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)CC(=O)N1CCc2c(C1)c1ccccc1n2Cc1cccc(c1)/C=C/C1=[N]=C2[C@@H](C=C1)C=CC(=C2)Cl |
Number of atoms | 65 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 604339 |
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 | 0:04:09 (hh:mm:ss) |
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