Molecule Type | heteromolecule |
Residue Name (RNME) | UCNM |
Formula | C17H19N3O3 |
IUPAC InChI Key | SETHJENFFXUZCF-HNNXBMFYSA-N |
IUPAC InChI | InChI=1S/C17H19N3O3/c1-12-3-4-14(18-10-12)15-11-20(7-8-23-15)17(22)13-5-6-19(2)16(21)9-13/h3-6,9-10,15H,7-8,11H2,1-2H3/t15-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC1=CC=[C](=[N]=C1)[C@H]1OCCN(C1)C(=O)c1ccn(c(=O)c1)C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1633494 |
ChEMBL ID | 3448987 |
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 | 2:15:22 (hh:mm:ss) |
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