Molecule Type | heteromolecule |
Residue Name (RNME) | JR79 |
Formula | C31H53N9O11S |
IUPAC InChI Key | JDZSTJMEANIALD-MDKGJDARSA-N |
IUPAC InChI | InChI=1S/C31H53N9O11S/c1-12(2)21-30(50)34-15(6)23(43)36-18(9-41)27(47)32-14(5)25(45)38-20(11-52)29(49)40-22(13(3)4)31(51)35-16(7)24(44)37-19(10-42)28(48)33-17(8)26(46)39-21/h12-22,41-42,52H,9-11H2,1-8H3,(H,32,47)(H,33,48)(H,34,50)(H,35,51)(H,36,43)(H,37,44)(H,38,45)(H,39,46)(H,40,49)/t14-,15-,16-,17+,18-,19-,20-,21-,22-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C)CO)C)C(C)C)C)CO)C |
Number of atoms | 105 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 310321 |
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 | 0:06:08 (hh:mm:ss) |
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