Molecule Type | heteromolecule |
Residue Name (RNME) | TZM9 |
Formula | C55H63N12O14S |
IUPAC InChI Key | KZVPICPIALGOAU-BJMDGMHDSA-N |
IUPAC InChI | InChI=1S/C55H65N12O14S/c56-38(19-29-5-11-34(69)12-6-29)48(73)67-46(27-82)54(79)66-45(26-68)53(78)64-43(22-32-24-59-39-4-2-1-3-37(32)39)52(77)61-40(17-18-47(57)72)49(74)62-41(20-30-7-13-35(70)14-8-30)50(75)63-42(21-31-9-15-36(71)16-10-31)51(76)65-44(55(80)81)23-33-25-58-28-60-33/h1-16,24,28,38,40-46,58-59,68-71,82H,17-23,25-27,56H2,(H2,57,72)(H,61,77)(H,62,74)(H,63,75)(H,64,78)(H,65,76)(H,66,79)(H,67,73)(H,80,81)/t38-,40-,41-,42-,43-,44-,45-,46-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=[N]=CNC1)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CCC(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CS |
Number of atoms | 145 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 607088 |
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 | 0:37:06 (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