Molecule Type | heteromolecule |
Residue Name (RNME) | KK4O |
Formula | C70H12O2S |
IUPAC InChI Key | JQTGKSMTAVIXFJ-CDAIIIRQSA-N |
IUPAC InChI | InChI=1S/C70H72O2S/c1-72-9(71)5-2-6-70(8-4-3-7-73-8)68-64-57-50-38-30-21-12-10-11-13-16(12)25-32(30)40-41-33(25)31-22(13)24-20-15(11)18-17-14(10)19-23(21)36(38)44-42-28(19)26(17)34-35-27(18)29(20)43-45-37(24)39(31)51-53(41)62(61(64)52(40)50)65-58(51)56(45)60-49(43)47(35)54-46(34)48(42)59(55(44)57)66(68)63(54)67(60)69(65)70/h3-4,7,10-69H,2,5-6H2,1H3/t10-,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+,61-,62+,63-,64-,65+,66+,67-,68+,69-,70- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)CCCC1(c2cccs2)c2c3c4c5c6c2c2c7c8c1c1c3c3c9c4c4c5c5c%10c6c2c2c6c7c7c8c8c1c1c3c3c9c9c4c4c5c5c%10c2c2c6c6c7c7c8c1c1c3c3c9c4c4c5c2c2c6c7c1c3c42 |
Number of atoms | 85 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248545 |
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 | 0:06:03 (hh:mm:ss) |
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