Molecule Type | heteromolecule |
Residue Name (RNME) | ZI1B |
Formula | C12H21N3O3 |
IUPAC InChI Key | ALSCVNZCVMRYBX-DNRKLUKYSA-N |
IUPAC InChI | InChI=1S/C12H23N3O3/c1-4-15(5-2)12-10(16)6-9(18-12)7-14-11(17)8(3)13/h4,8-10,12,16H,1,5-7,13H2,2-3H3,(H,14,17)/t8-,9-,10-,12-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCN([C@@H]1O[C@H](C[C@H]1O)CNC(=O)[C@H](N)C)C=C |
Number of atoms | 39 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 859017 |
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 | 18:40:06 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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