Molecule Type | heteromolecule |
Residue Name (RNME) | PHBI |
Formula | C21H20N3O4 |
IUPAC InChI Key | JCPYWSOGZQCBKU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H21N3O4/c1-2-24-12-14(20(27)22-16-7-3-5-9-18(16)25)11-15(13-24)21(28)23-17-8-4-6-10-19(17)26/h3-10,12-13,25-26H,2,11H2,1H3,(H,22,27)(H,23,28) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCN1C=C(CC(=C1)C(=O)Nc1ccccc1O)C(=O)Nc1ccccc1O |
Number of atoms | 48 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 329041 |
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 | 1 day, 7:27:16 (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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