Molecule Type | heteromolecule |
Residue Name (RNME) | MGGI |
Formula | C34H41FN4O3 |
IUPAC InChI Key | RPWGGUCHJVJACX-DFLMFACWSA-N |
IUPAC InChI | InChI=1S/C34H42FN4O3/c1-22-16-24-19-31(38-22)36-14-5-6-15-42-30-18-23(10-11-27(30)35)17-28(39-32(24)41)29(40)21-37-34(12-13-34)26-9-7-8-25(20-26)33(2,3)4/h5-11,16,18,20,28-29,36-37,40H,12-15,17,19,21H2,1-4H3,(H,39,41)/b6-5+/t28-,29+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]([C@@H]1Cc2ccc(c(c2)OC/C=C/CNC2=[N]=C(C=C(C(=O)N1)C2)C)F)CNC1(CC1)c1cccc(c1)C(C)(C)C |
Number of atoms | 83 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338029 |
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 | 0:08:26 (hh:mm:ss) |
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