Molecule Type | heteromolecule |
Residue Name (RNME) | M5P1 |
Formula | C13H15N5OS |
IUPAC InChI Key | UKQWGIAFOWSYAP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H16N5OS/c19-13(16-11-3-1-10-20-11)18-8-6-17(7-9-18)12-14-4-2-5-15-12/h1,3-5,10H,2,6-9H2,(H,16,19) |
IUPAC Name | |
Common Name | 4-(2-Pyrimidinyl)-N-(2-thienyl)-1-piperazinecarboxamide |
Canonical SMILES (Daylight) | O=C(Nc1sccc1)N1CCN(CC1)[C]1=[N]=CCC=[N]=1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323602 |
ChemSpider ID | 2093924 |
ChEMBL ID | 1413594 |
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 | 2 days, 9:10:14 (hh:mm:ss) |
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