Molecule Type | heteromolecule |
Residue Name (RNME) | PAMM |
Formula | C24H24N4O5S |
IUPAC InChI Key | HCFUDIUMQNPEPM-HXUWFJFHSA-N |
IUPAC InChI | InChI=1S/C24H25N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,15,20H,11-14H2,1-2H3,(H,27,29,30)/t20-/m1/s1 |
IUPAC Name | |
Common Name | CMJ85U3371 |
Canonical SMILES (Daylight) | CN(CCOc1ccc(cc1)C[C@@H]1C(=O)NC(=O)S1)C1=[N]=[CH]=[N]=C(C1)Oc1ccc(cc1)OC |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313659 |
ChemSpider ID | 17264328 |
Visibility | Public |
Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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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 | 0:09:39 (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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