Molecule Type | heteromolecule |
Residue Name (RNME) | 0X9X |
Formula | C26H20N2O4 |
IUPAC InChI Key | FLTYDFYSVZBKOB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31) |
IUPAC Name | 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid |
Common Name | 4-{[1-Methyl-2,4-dioxo-6-(3-phenyl-1-propyn-1-yl)-1,4-dihydro-3(2H)-quinazolinyl]methylbenzoicacid |
Canonical SMILES (Daylight) | OC(=O)c1ccc(cc1)Cn1c(=O)c2cc(C#CCc3ccccc3)ccc2n(c1=O)C |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302818 |
ChemSpider ID | 8399672 |
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 | 0:04:06 (hh:mm:ss) |
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