Molecule Type | heteromolecule |
Residue Name (RNME) | N377 |
Formula | C16H19N4O4 |
IUPAC InChI Key | VZABUOKCFAIJFS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H20N4O4/c1-6-24-14(23)10-8-17-15(16(3,4)5)18-12(10)19-20-11(21)7-9(2)13(20)22/h7-8,19H,6H2,1-5H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)C1=CN=[C](=[N]=C1NN1C(=O)C=C(C1=O)C)C(C)(C)C |
Number of atoms | 43 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1769076 |
ChEMBL ID | 42235 |
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 | 3:13:08 (hh:mm:ss) |
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