Molecule Type | heteromolecule |
Residue Name (RNME) | JZIP |
Formula | C23H27FN4O3 |
IUPAC InChI Key | QLMCXHMVUGRPIU-NNBQYGFHSA-N |
IUPAC InChI | InChI=1S/C23H28FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,17,19,29H,2-3,6-12H2,1H3/t17?,19-/m0/s1 |
IUPAC Name | |
Common Name | (S)-paliperidone |
Canonical SMILES (Daylight) | Fc1ccc2c(c1)onc2[C@@H]1CCN(CC1)CC[C@@H]1C(=[N]=C2N(C1=O)CCC[C@@H]2O)C |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335846 |
ChemSpider ID | 7999528 |
Clinial Phase (ChEMBL) | 4 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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