Molecule Type | heteromolecule |
Residue Name (RNME) | RKBW |
Formula | C18H15N4O5 |
IUPAC InChI Key | ORQDUQWOIYMWPZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H16N4O5/c23-15-18(16(24)21-17(25)20-15,8-5-12-6-9-19-10-7-12)11-13-1-3-14(4-2-13)22(26)27/h1-4,6-7,9-10H,5,8,11H2,(H2,20,21,23,24,25) |
IUPAC Name | 5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione |
Common Name | |
Canonical SMILES (Daylight) | O=C1NC(=O)NC(=O)C1(CCc1ccncc1)Cc1ccc(cc1)N(=O)=O |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1727295 |
ChEMBL ID | 1495490 |
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, 0:49:24 (hh:mm:ss) |
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