Molecule Type | heteromolecule |
Residue Name (RNME) | 85UW |
Formula | C16H21N4O3 |
IUPAC InChI Key | XSVKZVUPSJUUBU-GFCCVEGCSA-N |
IUPAC InChI | InChI=1S/C16H21N4O3/c1-19-9-7-16(8-10-19)12(11-5-3-2-4-6-11)13(21)20(14(16)22)18-15(17)23/h2-6,12,19H,7-10H2,1H3,(H3,17,18,23)/t12-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[NH]1CCC2(CC1)C(=O)N(C(=O)[C@H]2c1ccccc1)NC(=O)N |
Number of atoms | 44 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1741564 |
ChEMBL ID | 1976463 |
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 | 2:42:25 (hh:mm:ss) |
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