Molecule Type | heteromolecule |
Residue Name (RNME) | O6VP |
Formula | C36H52N4O10 |
IUPAC InChI Key | XURZFDHMKMBTLO-CGVDRUTISA-N |
IUPAC InChI | InChI=1S/C36H52N4O10/c1-20(2)17-28(36(6,50)23(5)43)38-33(46)29(21(3)41)40-34(47)30(22(4)42)39-32(45)26(18-24-13-9-7-10-14-24)31(44)37-27(35(48)49)19-25-15-11-8-12-16-25/h7-16,20-23,26-30,41-43,50H,17-19H2,1-6H3,(H,37,44)(H,38,46)(H,39,45)(H,40,47)(H,48,49)/t21-,22+,23-,26-,27-,28-,29-,30-,36+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](O)[C@H](NC(=O)[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@](O)([C@@H](O)C)C)[C@@H](O)C |
Number of atoms | 102 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330915 |
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 | 0:12:10 (hh:mm:ss) |
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