Molecule Type | heteromolecule |
Residue Name (RNME) | YUNG |
Formula | C25H26N6O3 |
IUPAC InChI Key | WBLATUOYHSFTIA-KRWDZBQOSA-N |
IUPAC InChI | InChI=1S/C25H26N6O3/c1-15-10-11-19(24(32)30-34-4)12-21(15)29-23-22-16(2)20(13-31(22)27-14-26-23)25(33)28-17(3)18-8-6-5-7-9-18/h5-14,17,29H,1-4H3,(H,28,33)(H,30,32)/t17-/m0/s1 |
IUPAC Name | 4-[[5-(methoxycarbamoyl)-2-methylphenyl]amino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[5,1-f][1,2,4]triazine-6-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | CONC(=O)c1ccc(c(c1)NC1=[N]=[CH]=Nn2c1c(C)c(c2)C(=O)N[C@H](c1ccccc1)C)C |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298946 |
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 | 0:04:07 (hh:mm:ss) |
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