Molecule Type | heteromolecule |
Residue Name (RNME) | XOEU |
Formula | C37H45FN4O4 |
IUPAC InChI Key | RXIAINNSTWFZEY-ONAVINIKSA-N |
IUPAC InChI | InChI=1S/C37H45FN4O4/c1-36(2,3)27-9-8-10-28(22-27)37(13-14-37)40-23-32(43)31-17-24-11-12-30(38)33(18-24)46-16-7-6-15-39-29-20-25(34(44)41-31)19-26(21-29)35(45)42(4)5/h6-12,18-22,31-32,39-40,43H,13-17,23H2,1-5H3,(H,41,44)/b7-6+/t31-,32+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]([C@@H]1Cc2ccc(c(c2)OC/C=C/CNc2cc(C(=O)N1)cc(c2)C(=O)N(C)C)F)CNC1(CC1)c1cccc(c1)C(C)(C)C |
Number of atoms | 91 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338040 |
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 | 0:11:36 (hh:mm:ss) |
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