Molecule Type | heteromolecule |
Residue Name (RNME) | 8IV8 |
Formula | C17H11Cl2N3O2 |
IUPAC InChI Key | UTFVGRNGKLFYML-CABCVRRESA-N |
IUPAC InChI | InChI=1S/C17H11Cl2N3O2/c18-12-7-3-1-5-10(12)15-14(19)17(24)22(15)21-9-20-13-8-4-2-6-11(13)16(21)23/h1-9,14-15H/t14-,15+/m1/s1 |
IUPAC Name | |
Common Name | 3-(3-Chloro-2-(2-chlorophenyl)-4-oxo-1-azetidinyl)-4(3H)-quinazolinone |
Canonical SMILES (Daylight) | O=C1[C@H](Cl)[C@@H](N1N1C=[N]=[C]2=CC=CC=C2C1=O)c1ccccc1Cl |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335257 |
ChemSpider ID | 331424 |
ChEMBL ID | 1968119 |
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, 22:10:31 (hh:mm:ss) |
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