Molecule Type | heteromolecule |
Residue Name (RNME) | YLDS |
Formula | C12H16N4O |
IUPAC InChI Key | IUDCNAWTVIASTO-KTKRTIGZSA-N |
IUPAC InChI | InChI=1S/C12H16N4O/c1-2-10(17)9(8-13)12-15-14-11-6-4-3-5-7-16(11)12/h17H,2-7H2,1H3/b10-9- |
IUPAC Name | |
Common Name | (2Z)-3-Hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2-pentenenitrile |
Canonical SMILES (Daylight) | CC/C(=C(/c1nnc2n1CCCCC2)\C#N)/O |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248102 |
ChemSpider ID | 10855157 |
ChEMBL ID | 1576517 |
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 | 2 days, 8:21:30 (hh:mm:ss) |
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