Molecule Type | heteromolecule |
Residue Name (RNME) | HCNY |
Formula | C19H19N3O2S |
IUPAC InChI Key | COXAMNBCXNGIIS-RWNPKEDZSA-N |
IUPAC InChI | InChI=1S/C19H21N3O2S/c1-3-10-22-18(23)17(12-15-8-6-14(2)7-9-15)25-19(22)21-20-13-16-5-4-11-24-16/h3-9,11,17,20H,1,10,12-13H2,2H3/b21-19+/t17-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1coc(c1)CN/N=C\1/S[C@@H](C(=O)N1CC=C)Cc1ccc(C)cc1 |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1824592 |
ChEMBL ID | 3212949 |
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 | 1:58:26 (hh:mm:ss) |
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