Molecule Type | heteromolecule |
Residue Name (RNME) | 2TSM |
Formula | C45H60N9 |
IUPAC InChI Key | DAAYPZDRXJKFOF-BWSJBNKASA-N |
IUPAC InChI | InChI=1S/C45H60N9/c1-4-10-34(11-5-1)19-49-22-37-16-38(23-49)29-52(28-37)43-46-44(53-30-39-17-40(31-53)25-50(24-39)20-35-12-6-2-7-13-35)48-45(47-43)54-32-41-18-42(33-54)27-51(26-41)21-36-14-8-3-9-15-36/h1-15,37-42,49-51H,16-33H2/t37-,38+,39-,40+,41-,42+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1ccc(cc1)C[NH]1C[C@@H]2C[C@H](C1)CN(C2)[C]1=[N]=[C](=[N]=[C](=[N]=1)N1C[C@@H]2C[NH](C[C@H](C1)C2)Cc1ccccc1)N1C[C@@H]2C[NH](C[C@H](C1)C2)Cc1ccccc1 |
Number of atoms | 114 |
Net Charge | 3 |
Forcefield | multiple |
Molecule ID | 32118 |
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 | 0:15:30 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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