Molecule Type | heteromolecule |
Residue Name (RNME) | NT |
Formula | C18H26N10O3 |
IUPAC InChI Key | IDBIFFKSXLYUOT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCC[C+](=N)N)CN[C+](=N)N |
Number of atoms | 57 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 10016 |
ChEMBL ID | 307767 |
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 | 8:22:01 (hh:mm:ss) |
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