Molecule Type | heteromolecule |
Residue Name (RNME) | 70BH |
Formula | C22H26ClN2O4S |
IUPAC InChI Key | VNTOMADUCVNTDG-RTWAWAEBSA-N |
IUPAC InChI | InChI=1S/C22H26ClN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21,24H,11-12H2,1-4H3/t20-,21+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)[C@@H]1Sc2cc(Cl)ccc2N(C(=O)[C@@H]1OC(=O)C)CC[NH](C)C |
Number of atoms | 56 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 306657 |
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 | 9:09:28 (hh:mm:ss) |
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