Molecule Type | heteromolecule |
Residue Name (RNME) | D6O5 |
Formula | C16H13N3O3 |
IUPAC InChI Key | BIPQUPFCQZMATF-LCYFTJDESA-N |
IUPAC InChI | InChI=1S/C16H13N3O3/c1-10-4-6-12(7-5-10)19-15(21)13(14(20)18-16(19)22)9-11-3-2-8-17-11/h2-9,17H,1H3,(H,18,20,22)/b13-9- |
IUPAC Name | (5Z)-1-(4-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-1,3-diazinane-2,4,6-trione |
Common Name | (5Z)-1-(4-Methylphenyl)-5-(1H-pyrrol-2-ylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione |
Canonical SMILES (Daylight) | Cc1ccc(cc1)N1C(=O)NC(=O)/C(=C/c2ccc[nH]2)/C1=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337994 |
ChemSpider ID | 4542957 |
ChEMBL ID | 2098477 |
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, 8:49:59 (hh:mm:ss) |
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