Molecule Type | amino acid |
Residue Name (RNME) | F150 |
Formula | C57H80N16O13 |
IUPAC InChI Key | BEHRVJYFXOZIOL-OFHMATMTSA-N |
IUPAC InChI | InChI=1S/C57H84N16O13/c1-35(74)65-16-3-10-41(65)50(76)67-18-4-12-43(67)52(78)68-19-5-13-44(68)53(79)69-20-7-14-45(69)54(80)72-31-39-28-48(72)57(83)71-22-8-15-46(71)55(81)73-32-38(27-47(73)56(82)70-21-6-11-42(70)51(77)66-17-2-9-40(66)49(58)75)85-33-36-29-63(61-59-36)23-25-84-26-24-64-30-37(34-86-39)60-62-64/h38-48,61-62H,2-34H2,1H3,(H2,58,75)/t38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C([C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C)N1C[C@H]2C[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)OCC1=NNN(CCOCCN3CC(=NN3)CO2)C1 |
Number of atoms | 166 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302718 |
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 | 0:44:09 (hh:mm:ss) |
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