Molecule Type | heteromolecule |
Residue Name (RNME) | HJY3 |
Formula | C21H31N5O |
IUPAC InChI Key | GURSYRUZTHMRSE-KCPQFBADSA-N |
IUPAC InChI | InChI=1S/C21H32N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18,25H,4-15H2,(H,22,27)/t16-,17+,18-,21- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCC[NH]1CCN(CC1)[C]1=NC=CC=[N]=1 |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568884 |
ChEMBL ID | 2111138 |
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, 11:17:36 (hh:mm:ss) |
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