Molecule Type | heteromolecule |
Residue Name (RNME) | QVWR |
Formula | C65H5NO4 |
IUPAC InChI Key | CVGRDVYSKKGPPP-GIPBAKIBSA-N |
IUPAC InChI | InChI=1S/C65H63NO4/c1-66-59(61(67)68)63-54-48-38-28-18-9-4-2-3-5-7-6(4)15-21-16(7)24-23-14(5)17-11(3)13-12-8(2)10(9)20-25-19(12)27-26(13)31-30(17)37-34(23)43-36(24)41-33(21)40(32(38)22(15)18)50(54)51(41)56-53(43)58-46(37)45(31)47-42(27)44-35(25)39(29(20)28)49(48)55(63)52(44)57(47)65(58)64(56,63)60(66)62(69)70-65/h2-60H,1H3,(H,67,68)/t2-,3+,4-,5+,6-,7+,8-,9+,10-,11-,12+,13-,14-,15-,16+,17+,18-,19-,20+,21-,22+,23+,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39+,40-,41-,42-,43+,44+,45+,46-,47+,48+,49-,50-,51+,52-,53+,54-,55+,56-,57-,58+,59+,60+,63+,64-,65-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(O)[C@H]1N(C)[C@@H]2C(=O)O[C@@]34[C@]52[C@@H]2[C@H]6[C@H]7[C@@H]8[C@@H]9[C@H]%10[C@@H]%11[C@H]%12[C@@H]%13[C@H]%14[C@@H]%15[C@H]%16[C@H]%17[C@H]%18[C@H]%19[C@@H]%15[C@H]%15[C@@H]%13[C@@H]%11[C@@H]%11[C@@H]%13[C@H]%15[C@H]%19[C@@H]%15[C@H]%19[C@H]%20[C@@H]%21[C@H]%22[C@@H]([C@H]([C@H]9%11)[C@H]%13[C@H]%15%21)[C@@H]8[C@@H]2[C@H]%22[C@@H]2[C@H]%20[C@@H]8[C@H]([C@@H]%18%19)[C@H]%17[C@@H]9[C@@H]%11[C@H]%16[C@H]%14[C@@H]%13[C@H]%12[C@H]([C@@H]7%10)[C@@H]([C@@H]%13[C@@H]%11[C@H]3[C@@H]9[C@@H]8[C@]152)[C@@H]46 |
Number of atoms | 75 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 250501 |
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 | 0:06:48 (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