Molecule Type | heteromolecule |
Residue Name (RNME) | 728Z |
Formula | C29H29F3N6O |
IUPAC InChI Key | RIJYZNYDLFGNQH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C29H30F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18,25,36-37H,12-15,19H2,1-2H3,(H,35,39) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[NH]1CC[NH](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#C[C@@H]1C=[N]=c2n1nccc2)C |
Number of atoms | 68 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 598100 |
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 | 0:04:08 (hh:mm:ss) |
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