Molecule Type | amino acid |
Residue Name (RNME) | V051 |
Formula | C58H66N8O6S2 |
IUPAC InChI Key | JZGGVUGYXKYYMK-UYVQAEDUSA-N |
IUPAC InChI | InChI=1S/C58H66N8O6S2/c59-31-3-1-15-45(63-49(67)17-7-9-35-19-21-41-25-23-37-11-5-13-39-27-29-43(35)53(41)51(37)39)57(71)65-47(55(61)69)33-73-74-34-48(56(62)70)66-58(72)46(16-2-4-32-60)64-50(68)18-8-10-36-20-22-42-26-24-38-12-6-14-40-28-30-44(36)54(42)52(38)40/h5-6,11-14,19-30,45-48H,1-4,7-10,15-18,31-34,59-60H2,(H2,61,69)(H2,62,70)(H,63,67)(H,64,68)(H,65,71)(H,66,72)/t45-,46-,47+,48+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCC[C@H](C(=O)N[C@H](C(=O)N)CSSC[C@@H](C(=O)N)NC(=O)[C@H](NC(=O)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1)CCCCN)NC(=O)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1 |
Number of atoms | 140 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335896 |
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 | 0:44:22 (hh:mm:ss) |
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