Molecule Type | heteromolecule |
Residue Name (RNME) | 4YNE |
Formula | C21H25N2O4S |
IUPAC InChI Key | YNJFULZVYHUQFR-UXHICEINSA-N |
IUPAC InChI | InChI=1S/C21H25N2O4S/c1-14(24)27-19-20(15-8-10-16(26-3)11-9-15)28-18-7-5-4-6-17(18)23(21(19)25)13-12-22-2/h4-11,19-20H,12-13,22H2,1-3H3/t19-,20+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[NH2]CCN1C(=O)[C@H](OC(=O)C)[C@@H](Sc2c1cccc2)c1ccc(cc1)OC |
Number of atoms | 53 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 306655 |
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 | 9:15:02 (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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