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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | XZHH |
Formula | C192H290N32O32 |
IUPAC InChI Key | DSSHPENQCLWZJE-ODAHHEKHSA-N |
IUPAC InChI | InChI=1S/C192H290N32O32/c1-130(194-68-3-35-162(194)226)100-132(196-70-5-37-164(196)228)102-134(198-72-7-39-166(198)230)104-136(200-74-9-41-168(200)232)106-138(202-76-11-43-170(202)234)108-140(204-78-13-45-172(204)236)110-142(206-80-15-47-174(206)238)112-144(208-82-17-49-176(208)240)114-146(210-84-19-51-178(210)242)116-148(212-86-21-53-180(212)244)118-150(214-88-23-55-182(214)246)120-152(216-90-25-57-184(216)248)122-154(218-92-27-59-186(218)250)124-156(220-94-29-61-188(220)252)126-158(222-96-31-63-190(222)254)128-160(224-98-33-65-192(224)256)129-159(223-97-32-64-191(223)255)127-157(221-95-30-62-189(221)253)125-155(219-93-28-60-187(219)251)123-153(217-91-26-58-185(217)249)121-151(215-89-24-56-183(215)247)119-149(213-87-22-54-181(213)245)117-147(211-85-20-52-179(211)243)115-145(209-83-18-50-177(209)241)113-143(207-81-16-48-175(207)239)111-141(205-79-14-46-173(205)237)109-139(203-77-12-44-171(203)235)107-137(201-75-10-42-169(201)233)105-135(199-73-8-40-167(199)231)103-133(197-71-6-38-165(197)229)101-131(195-69-4-36-163(195)227)66-99-193-67-2-34-161(193)225/h130-160H,2-129H2,1H3/t130-,131+,132-,133+,134-,135+,136+,137-,138-,139+,140-,141+,142-,143+,144-,145+,146-,147+,148-,149+,150-,151+,152+,153-,154-,155+,156-,157+,158-,159+,160-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1CCCN1[C@H](C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)CCN1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C |
Number of atoms | 546 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363436 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.