Molecule Type | heteromolecule |
Residue Name (RNME) | VWUO |
Formula | C9H10N2O3 |
IUPAC InChI Key | BKYGZUUGBIPLDQ-VCQFTWBDSA-N |
IUPAC InChI | InChI=1S/C9H10N2O3/c1-4(12)14-9(3-10)2-5-6-7(11-6)8(9)13-5/h5-8,11H,2H2,1H3/t5-,6-,7-,8-,9+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N#C[C@]1(OC(=O)C)C[C@@H]2O[C@H]1[C@@H]1[C@H]2N1 |
Number of atoms | 24 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 70165 |
ChEMBL ID | 2009970 |
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 | 10 days, 22:38:20 (hh:mm:ss) |
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