Molecule Type | heteromolecule |
Residue Name (RNME) | 67HS |
Formula | C24H26N4O3S |
IUPAC InChI Key | XEOXUPILZIBOGV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H29N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-2,4-5,8-12,18,22,26-27H,3,6-7,13-17H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(c1ccc(cc1)NS(=O)(=O)[C@H]1C=CCc2c1nccc2)N1CC[NH](CC1)CC1CC1 |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568815 |
ChEMBL ID | 4299940 |
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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