Molecule Type | heteromolecule |
Residue Name (RNME) | LRBV |
Formula | C27H33N7O5S |
IUPAC InChI Key | ZUYKOEQZHSBSBH-TXAJWUPVSA-N |
IUPAC InChI | InChI=1S/C27H33N7O5S/c28-20-10-9-19(40-20)16-5-7-17(8-6-16)26(38)30-12-4-2-1-3-11-29-24-21-25(32-14-31-24)34(15-33-21)27-23(37)22(36)18(13-35)39-27/h5-10,14-15,18,22-23,27,29,35-37H,1-4,11-13,28H2,(H,30,38)/t18-,22-,23-,27-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Nc1sc(cc1)c1ccc(cc1)C(=O)NCCCCCCNC1=[N]=[CH]=[N]=C2C1=[N]=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
Number of atoms | 73 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337946 |
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 | 0:10:14 (hh:mm:ss) |
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