Molecule Type | heteromolecule |
Residue Name (RNME) | 7DB1 |
Formula | C21H28N4O5 |
IUPAC InChI Key | DJXMSZSZEIKLQZ-IRXDYDNUSA-N |
IUPAC InChI | InChI=1S/C21H28N4O5/c1-30-20(28)25-14-21(7-8-21)13-16(18(26)22-29)17(25)19(27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-6,16-17,29H,7-14H2,1H3,(H,22,26)/t16-,17-/m0/s1 |
IUPAC Name | methyl (5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-7-azaspiro[2.5]octane-7-carboxylate |
Common Name | |
Canonical SMILES (Daylight) | ONC(=O)[C@H]1CC2(CC2)CN([C@@H]1C(=O)N1CCN(CC1)c1ccccc1)C(=O)OC |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568854 |
ChEMBL ID | 2103790 |
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 | 4 days, 11:10:20 (hh:mm:ss) |
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