Molecule Type | heteromolecule |
Residue Name (RNME) | F2YS |
Formula | C21H25N5O2 |
IUPAC InChI Key | BTTWNDHUJOYDJT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H28N5O2/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18/h7-9,11,13-14,16-17,23H,3-6,10,12H2,1-2H3,(H,26,27) |
IUPAC Name | |
Common Name | Icotidine |
Canonical SMILES (Daylight) | COC1=CCC=[N]=C1CCCCNC1=[N]=C[C@@H](C(=O)N1)C[C@@H]1C=CC(=[N]=C1)C |
Number of atoms | 53 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335837 |
ChemSpider ID | 65090 |
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 | 0:10:56 (hh:mm:ss) |
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