Molecule Type | heteromolecule |
Residue Name (RNME) | 64QP |
Formula | C16H19N3O2S |
IUPAC InChI Key | QXCRSWBCHFSBDY-VCHYOVAHSA-N |
IUPAC InChI | InChI=1S/C16H20N3O2S/c1-4-9-17-16(22)18-10-13(12(3)20)15(21)19-14-8-6-5-7-11(14)2/h4-8,10,13,18H,1,9H2,2-3H3,(H,17,22)(H,19,21)/b18-10+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1ccc(c(c1)C)NC(=O)[C@H](C(=O)C)/C=[NH]/C(=S)NCC=C |
Number of atoms | 41 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1273225 |
ChEMBL ID | 1984325 |
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 | 2:22:03 (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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