Molecule Type | heteromolecule |
Residue Name (RNME) | 4CAA |
Formula | C29H38N8O |
IUPAC InChI Key | XWEODDKXARAGQN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C29H39N8O/c1-29(2,3)33-28(38)30-19-7-9-23-22(17-19)26(35-34-23)27-31-24-10-8-21(18-25(24)32-27)37-15-11-20(12-16-37)36-13-5-4-6-14-36/h7-10,17-18,20-21,32H,4-6,11-16H2,1-3H3,(H,34,35)(H2,30,33,38) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(NC(C)(C)C)Nc1ccc2c(c1)c(n[nH]2)C1=[N]=C2C(=C[C@@H](C=C2)N2CC[C@H](CC2)N2CCCCC2)N1 |
Number of atoms | 76 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 860854 |
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 | 0:06:05 (hh:mm:ss) |
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