Molecule Type | heteromolecule |
Residue Name (RNME) | DZ9Q |
Formula | C23H30N5O |
IUPAC InChI Key | TUULOXBBBBJXHH-YFVAEKQCSA-N |
IUPAC InChI | InChI=1S/C23H30N5O/c1-5-27-12-16-10-21-19(18-7-6-8-20(27)22(16)18)11-17(13-26(21)4)24-23(29)28-15(3)9-14(2)25-28/h6-9,12,17,19,21,26H,5,10-11,13H2,1-4H3,(H,24,29)/t17-,19-,21-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)[NH](C)C[C@@H](C1)NC(=O)n1nc(cc1C)C |
Number of atoms | 59 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 568866 |
ChEMBL ID | 3989501 |
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, 12:31:49 (hh:mm:ss) |
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