Molecule Type | heteromolecule |
Residue Name (RNME) | G47A |
Formula | C48H74N12O14 |
IUPAC InChI Key | RDUGMXONDQDIRN-IHNKJLFMSA-N |
IUPAC InChI | InChI=1S/C48H74N12O14/c1-26(2)10-7-5-3-4-6-8-11-28-21-41(67)54-32(22-38(50)64)43(69)56-31(20-27-13-15-29(62)16-14-27)42(68)57-33(23-39(51)65)44(70)55-30(17-18-37(49)63)48(74)60-19-9-12-36(60)47(73)58-34(24-40(52)66)45(71)59-35(25-61)46(72)53-28/h13-16,26,28,30-36,61-62H,3-12,17-25H2,1-2H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,72)(H,54,67)(H,55,70)(H,56,69)(H,57,68)(H,58,73)(H,59,71)/t28-,30+,31-,32+,33+,34-,35+,36-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C[C@H](NC1=O)CCCCCCCCC(C)C)CC(=O)N)Cc1ccc(cc1)O)CC(=O)N |
Number of atoms | 148 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 358315 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:58:08 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted