Molecule Type | amino acid |
Residue Name (RNME) | U9OX |
Formula | C53H72N10O12 |
IUPAC InChI Key | UTVWLCNLOHMNRW-LMLQINSISA-N |
IUPAC InChI | InChI=1S/C53H72N10O12/c1-4-27-74-34-29-43(52(72)60-25-9-15-38(60)47(67)56-21-6-13-36(56)45(54)65)63(32-34)51(71)42-19-12-24-59(42)48(68)39-16-8-22-57(39)49(69)40-17-10-26-61(40)53(73)44-30-35(75-28-5-2)31-62(44)50(70)41-18-11-23-58(41)46(66)37-14-7-20-55(37)33(3)64/h1-2,34-44H,6-32H2,3H3,(H2,54,65)/t34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C#CCO[C@@H]1C[C@H](N(C1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N)OCC#C |
Number of atoms | 147 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302725 |
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 | 0:26:48 (hh:mm:ss) |
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