Molecule Type | heteromolecule |
Residue Name (RNME) | TVTS |
Formula | C46H75N3O12 |
IUPAC InChI Key | TYAISHWLOMUFED-DHJUBWQNSA-N |
IUPAC InChI | InChI=1S/C46H75N3O12/c1-11-14-33-20-26(2)19-27(3)21-39(58-9)42-40(59-10)23-29(5)46(56,61-42)43(53)44(54)49-18-13-12-15-35(49)45(55)60-41(30(6)37(52)25-34(33)48-47-31(7)50)28(4)22-32-16-17-36(51)38(24-32)57-8/h11,20,22,27,29-30,32-42,48,51-52,56H,1,12-19,21,23-25H2,2-10H3,(H,47,50)/b26-20+,28-22+/t27-,29+,30-,32-,33+,34+,35-,36+,37-,38+,39+,40+,41+,42-,46+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(C)NN[C@@H]1C[C@H](O)[C@H](C)[C@H](OC(=O)[C@H]2N(C(=O)C(=O)[C@]3(O)O[C@@H]([C@H](OC)C[C@@H](C)C/C(=C/[C@H]1CC=C)/C)[C@H](OC)C[C@H]3C)CCCC2)/C(=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1)/C |
Number of atoms | 136 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 358386 |
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 | 0:22:59 (hh:mm:ss) |
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