Molecule Type | heteromolecule |
Residue Name (RNME) | 5MJ3 |
Formula | C30H29N4O14 |
IUPAC InChI Key | VXVUXQAIPFYEFP-UJCDVANOSA-N |
IUPAC InChI | InChI=1S/C30H30N4O14/c1-12(37)45-25-23(39)21(11-36)48-30(24(25)40)47-19(8-31-13-2-4-15-17(6-13)28(43)33-26(15)41)20(10-35)46-22(38)9-32-14-3-5-16-18(7-14)29(44)34-27(16)42/h2-9,19-21,23-25,30,32,35-36,38-40H,10-11H2,1H3,(H,33,41,43)(H,34,42,44)/b22-9+,31-8-/t19-,20-,21+,23-,24-,25-,30+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]([C@H](O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)OC(=O)C)O)/C=Nc1ccc2c(c1)C(=O)NC2=O)O/C(=C/Nc1ccc2c(c1)C(=O)NC2=O)/O |
Number of atoms | 77 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 33931 |
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 | 0:18:36 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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