Molecule Type | heteromolecule |
Residue Name (RNME) | NS0D |
Formula | C51H87NO13 |
IUPAC InChI Key | VCIRTCOODXGCBZ-MTRBETQOSA-N |
IUPAC InChI | InChI=1S/C51H87NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h30-40,42-44,46-47,53,56,60H,11-29H2,1-10H3/t30-,31-,32-,33-,34-,35+,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@H]1C[C@@H]2CC[C@H]([C@](O2)(O)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)[C@@H](C[C@@H]([C@H]([C@H](C(=O)[C@@H](C[C@@H](CCCCC[C@H]1C)C)C)OC)O)C)C)[C@@H](C[C@@H]1CC[C@H]([C@@H](C1)OC)O)C)C |
Number of atoms | 152 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 34722 |
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 | 0:33:58 (hh:mm:ss) |
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