Molecule Type | heteromolecule |
Residue Name (RNME) | YG2R |
Formula | C32H40N4O3 |
IUPAC InChI Key | POGLGDWGRPTGIQ-MUUNZHRXSA-N |
IUPAC InChI | InChI=1S/C32H43N4O3/c1-38-29-10-7-26(8-11-29)9-12-32(37)36-16-13-30(14-17-36)39-31-6-2-4-27(22-31)24-34-18-20-35(21-19-34)25-28-5-3-15-33-23-28/h2-8,10-11,15,22-23,28,30,34-35H,9,12-14,16-21,24-25H2,1H3/t28-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)CCC(=O)N1CCC(CC1)Oc1cccc(c1)C[NH]1CC[NH](CC1)C[C@@H]1C=CC=[N]=C1 |
Number of atoms | 79 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 535757 |
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 | 3:19:08 (hh:mm:ss) |
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