Molecule Type | heteromolecule |
Residue Name (RNME) | RTGP |
Formula | C82H94N3O4 |
IUPAC InChI Key | YCYHNLGSIMXWHU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C82H95N3O4/c1-75(2,3)55-20-32-61(33-21-55)81(62-34-22-56(23-35-62)76(4,5)6,63-36-24-57(25-37-63)77(7,8)9)69-46-44-67(49-71(69)86)83-73(88)53-48-54(52-85(19)51-53)74(89)84-68-45-47-70(72(87)50-68)82(64-38-26-58(27-39-64)78(10,11)12,65-40-28-59(29-41-65)79(13,14)15)66-42-30-60(31-43-66)80(16,17)18/h20-47,49-52,86-87H,48H2,1-19H3,(H,83,88)(H,84,89) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN1C=C(CC(=C1)C(=O)Nc1ccc(c(c1)O)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)C(=O)Nc1ccc(c(c1)O)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C |
Number of atoms | 183 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 628809 |
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 | 0:27:04 (hh:mm:ss) |
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