Molecule Type | heteromolecule |
Residue Name (RNME) | 41XI |
Formula | C13H13N2O3S |
IUPAC InChI Key | LIPGWBHGAYBFHU-XFWSIPNHSA-N |
IUPAC InChI | InChI=1S/C13H15N2O3S/c1-6-5-19-13(14-6)15-11(16)9-7-2-3-8(4-7)10(9)12(17)18/h2-3,7-10H,4-5H2,1H3,(H,15,16)(H,17,18)/t7-,8+,9+,10-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C([C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)O)C2)NC1=[N]=C(CS1)C |
Number of atoms | 32 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 241853 |
ChEMBL ID | 1320745 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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