Molecule Type | heteromolecule |
Residue Name (RNME) | HUI4 |
Formula | C27H31N4O13 |
IUPAC InChI Key | SPKWVDHMOBJWRE-KRLBWHOLSA-N |
IUPAC InChI | InChI=1S/C27H32N4O13/c32-11-16(34)2-15-5-18-17(30(15)9-25(40)41)3-13(28(18)7-23(36)37)1-14-4-19-20(29(14)8-24(38)39)6-21(27(44)22(35)12-33)31(19)10-26(42)43/h3-6,16,22,27,32-35,44H,1-2,7-12H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/t16-,22-,27-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H](Cc1cc2c(n1CC(=O)O)cc(n2CC(=O)O)Cc1cc2c(n1CC(=O)O)cc(n2CC(=O)O)[C@H]([C@@H](CO)O)O)O |
Number of atoms | 75 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 362035 |
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 | 0:08:09 (hh:mm:ss) |
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