Molecule Type | heteromolecule |
Residue Name (RNME) | K0UX |
Formula | C19H27N5O4 |
IUPAC InChI Key | PNWBFJDZVXSWJX-KHQXVAFHSA-N |
IUPAC InChI | InChI=1S/C19H29N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h7,10-12,14,18,21,25H,4-6,8-9,20H2,1-3H3/b21-7+/t12?,14-,18-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC1=C[C@H]2C(=[N]=[C](=[N]=C2C=C1OC)N(CC/C=[NH]/[C@@H]([C@H]1CCCO1)O)C)N |
Number of atoms | 55 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 700047 |
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 | 12:39:07 (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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