Molecule Type | heteromolecule |
Residue Name (RNME) | YWIB |
Formula | C31H34N6O6 |
IUPAC InChI Key | OHBZOBKBBFSLRJ-MBKURTIGSA-N |
IUPAC InChI | InChI=1S/C31H36N6O6/c1-32-26(15-19-5-3-2-4-6-19)30(42)37-27(16-20-7-10-22(38)11-8-20)31(43)36-24(13-14-28(39)40)29(41)35-21-9-12-23-25(17-21)34-18-33-23/h2-12,17-18,24-27,34,38H,13-16,32H2,1H3,(H,35,41)(H,36,43)(H,37,42)(H,39,40)/t24-,25?,26-,27-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[NH2+][C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1=C[C@@H]2C(=[N]=CN2)C=C1)CCC(=[O-])O)Cc1ccc(cc1)O)Cc1ccccc1 |
Number of atoms | 77 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 852188 |
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 | 0:09:02 (hh:mm:ss) |
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