Molecule Type | heteromolecule |
Residue Name (RNME) | GSC8 |
Formula | C13H17N3O2 |
IUPAC InChI Key | FBZCPYTVMLJUBU-RGURZIINSA-N |
IUPAC InChI | InChI=1S/C13H18N3O2/c1-9-6-11-10(12(17)7-9)8-14-13(15-11)16-2-4-18-5-3-16/h8-10H,2-7H2,1H3/t9-,10?/m0/s1 |
IUPAC Name | |
Common Name | (7S)-7-Methyl-2-(4-morpholinyl)-7,8-dihydro-5(6H)-quinazolinone |
Canonical SMILES (Daylight) | C[C@H]1CC2=[N]=[C](=[N]=C[C@H]2C(=O)C1)N1CCOCC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329370 |
ChemSpider ID | 1244062 |
ChEMBL ID | 1587703 |
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 | 1 day, 9:24:11 (hh:mm:ss) |
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