Molecule Type | heteromolecule |
Residue Name (RNME) | J7H4 |
Formula | C23H22N4O3 |
IUPAC InChI Key | ZQSGZPRHFISODW-HXUWFJFHSA-N |
IUPAC InChI | InChI=1S/C23H22N4O3/c1-12-7-8-14(11-13(12)2)27-22(29)18(21(28)26-23(27)30)20-19-16(9-10-24-20)15-5-3-4-6-17(15)25-19/h3-8,11,20,24-25,28H,9-10H2,1-2H3,(H,26,30)/t20-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cc1ccc(cc1C)n1c(=O)[nH]c(c(c1=O)[C@H]1NCCc2c1[nH]c1c2cccc1)O |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613298 |
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 | 0:03:08 (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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