Molecule Type | amino acid |
Residue Name (RNME) | 87DW |
Formula | C52H76N8O14 |
IUPAC InChI Key | CCHYJJLFQVEEAE-AKTFRGFQSA-N |
IUPAC InChI | InChI=1S/C52H76N8O14/c1-33(2)27-41-49(67)57(31-43(61)71-7)23-17-25-59(51(69)73-9)36(6)46(64)54-40(30-38-21-15-12-16-22-38)48(66)56-42(28-34(3)4)50(68)58(32-44(62)72-8)24-18-26-60(52(70)74-10)35(5)45(63)53-39(47(65)55-41)29-37-19-13-11-14-20-37/h11-16,19-22,33-36,39-42H,17-18,23-32H2,1-10H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)/t35-,36-,39-,40-,41-,42-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)CN1CCCN(C(=O)OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(CCCN([C@H](C(=O)N[C@H](C(=O)N[C@H](C1=O)CC(C)C)Cc1ccccc1)C)C(=O)OC)CC(=O)OC |
Number of atoms | 150 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701553 |
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 | 0:39:04 (hh:mm:ss) |
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