Molecule Type | heteromolecule |
Residue Name (RNME) | 0AT1 |
Formula | C28H29ClN3OS |
IUPAC InChI Key | XMDLWPRFFNPBOS-YHBQERECSA-N |
IUPAC InChI | InChI=1S/C28H30ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13,15-17,22-23H,9-12,14,18,30H2,1H3/t22-,23- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[NH2][C@@H]1CC[C@H](CC1)N(C(=O)c1sc2c(c1Cl)cccc2)Cc1cccc(c1)C1=CC=[N]=CC1 |
Number of atoms | 63 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 330435 |
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 | 0:04:03 (hh:mm:ss) |
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