Version2.0 2020-01-19T14:22:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 09-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE OC[C@H]6O[C@@H](n4cnc5c(NCc1cccc2ccccc12)nc(NC3CCCC3)nc45)[C@H](O)[C@@H]6O 216033 CHEMBL446616 RHF 6-31G(d) (6D,7F) OC[C@H]6O[C@@H](n4cnc5c(NCc1cccc2ccccc12)nc(NC3CCCC3)nc45)[C@H](O)[C@@H]6O C01[X(C26H30N6O4)] 192 C1 600 OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC1CCCC1)nc2NCc1cccc2c1cccc2 OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC1CCCC1)nc2NCc1cccc2c1cccc2 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc5ccccc45)nc(NC6CCCC6)nc23 InChIKey=XEJSORAHFBUZOI-PTGPVQHPSA-N InChI=1S/C26H30N6O4/c33-13-19-21(34)22(35)25(36-19)32-14-28-20-23(30-26(31-24(20)32)29-17-9-2-3-10-17)27-12-16-8-5-7-15-6-1-4-11-18(15)16/h1,4-8,11,14,17,19,21-22,25,33-35H,2-3,9-10,12-13H2,(H2,27,29,30,31)/t19-,21-,22-,25-/m1/s1 InChI=1/C26H30N6O4/c33-13-19-21(34)22(35)25(36-19)32-14-28-20-23(30-26(31-24(20)32)29-17-9-2-3-10-17)27-12-16-8-5-7-15-6-1-4-11-18(15)16/h1,4-8,11,14,17,19,21-22,25,33-35H,2-3,9-10,12-13H2,(H2,27,29,30,31)/t19-,21-,22-,25-/m1/s1/f/h27,29H OC[C@H]6O[C@@H](n4cnc5c(NCc1cccc2ccccc12)nc(NC3CCCC3)nc45)[C@H](O)[C@@H]6O C01[X(C26H30N6O4)] 192 C01 600 OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC1CCCC1)nc2NCc1cccc2c1cccc2 OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC1CCCC1)nc2NCC1=CC=C[C@H]2[C@@H]1C=CC=C2 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC4=CC=C[C@@H]5C=CC=C[C@H]45)nc(NC6CCCC6)nc23 InChIKey=ROKKBAOMWKCMNU-LNWXQDQZSA-N InChI=1S/C26H32N6O4/c33-13-19-21(34)22(35)25(36-19)32-14-28-20-23(30-26(31-24(20)32)29-17-9-2-3-10-17)27-12-16-8-5-7-15-6-1-4-11-18(15)16/h1,4-8,11,14-15,17-19,21-22,25,33-35H,2-3,9-10,12-13H2,(H2,27,29,30,31)/t15-,18-,19+,21+,22+,25+/m0/s1 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1194.55 1217.65 1235.45 1258.93 1275.63 1291.30 1297.10 1301.18 1356.84 1360.69 1376.96 1394.89 1395.53 1411.69 1412.90 1430.03 1479.86 1483.53 1517.14 1525.68 1547.02 1556.46 1570.90 1575.73 1577.14 1599.07 1621.52 1628.19 1645.13 1651.06 1666.10 1678.94 1698.28 1719.51 1733.10 1743.24 1771.28 1776.77 1785.97 1800.01 1814.70 1838.25 1841.22 1858.91 1868.37 1884.40 1890.19 1900.49 1916.14 1936.28 1942.89 1948.36 1958.42 1976.11 1993.11 1996.96 2007.87 2010.61 2011.56 2020.54 2058.69 2064.11 2081.76 2092.84 2103.74 2110.14 2118.55 2129.95 2133.31 2144.09 2151.48 2170.72 2190.71 2196.88 2212.78 2228.74 2246.75 2261.37 2278.14 2302.02 2310.55 2327.43 2340.10 2343.90 2346.30 2349.91 2366.47 2368.17 2398.38 2404.15 2405.59 2419.76 2426.82 2457.24 2531.65 2576.71 2595.48 2603.11 2623.95 2646.91 4561.35 4586.63 4601.93 4612.38 4622.37 4623.44 4647.92 4655.02 4668.53 4669.07 4688.74 4695.15 4703.86 4706.79 4728.71 4739.88 4788.94 4821.22 4824.60 4835.75 4844.29 4865.53 4867.98 4905.32 4979.74 5555.56 5573.27 5875.18 5921.01 5927.12 0.589063 0.619289 0.620234 0.520647 -1627.616078 -1627.585852 -1627.584908 -1627.684494 3.340131D-04 MUNgauss RevisionA2.0 retrievium 19-Jan-2020 DUDE OC[C@H]6O[C@@H](n4cnc5c(NCc1cccc2ccccc12)nc(NC3CCCC3)nc45)[C@H](O)[C@@H]6O 216033 CHEMBL446616 RHF 6-31G(d) (6D,10F) C1 490.232854 |X|Y|Z| 126.779681 77.953324 43.687714 75.581331 32 6 7 8 25 6 1 |73.516695| |24.261288|36.858105| |14.345012|12.559493|36.858105| |13.371194|8.971701|17.563916|0.500000| |11.973138|7.948439|13.470927|0.259334|73.516695| |8.117833|5.473641|8.227746|0.178599|24.208157|36.858105| |7.037663|4.530772|6.757713|0.169319|16.434421|17.617542|0.500000| |6.897814|4.335220|5.401864|0.125098|14.673612|13.297402|0.261204|53.358707| |6.889234|4.220396|4.657035|0.107315|11.639101|7.542119|0.158343|18.771197|36.858105| |5.584333|3.306278|3.566816|0.086274|8.269898|5.287396|0.125021|11.643106|14.927120|53.358707| 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|4.894236|2.948576|3.621897|0.093924|8.182590|6.279320|0.204172|10.727347|5.461072|7.294673|7.891242|6.832362|6.276780|3.738121|2.996070|2.549797|2.188301|2.132237|2.377492|2.210376|2.361212|2.834466|3.215503|2.860014|10.845663|14.357325|11.426392|5.236572|4.044625|3.180848|3.271145|4.328969|53.358707| |5.497208|3.330108|4.018886|0.099734|9.684615|7.627218|0.206533|19.002761|8.695771|11.404663|13.857164|8.094724|7.202207|3.942627|3.185233|2.719589|2.326066|2.256058|2.504861|2.307545|2.438228|2.902458|3.324918|3.014051|9.806960|8.663757|7.546625|4.068308|3.234213|2.683223|2.804700|3.565026|19.575428|36.858105| |7.587731|5.679864|7.972544|0.163906|14.698434|12.445022|0.244877|10.350493|5.843473|5.926683|4.227058|3.316878|3.796942|2.330206|2.096526|1.885256|1.714789|1.706659|1.862376|1.802027|1.919775|2.168536|2.279595|2.085691|4.277621|3.588196|4.221861|2.516959|2.276777|1.943163|1.938426|2.262206|6.398585|5.363627|36.858105| |7.670533|5.825238|6.853201|0.139492|12.754717|8.902283|0.174664|9.774505|6.509414|6.413496|4.261826|3.300834|3.867705|2.350639|2.145669|1.937015|1.771855|1.768497|1.927056|1.867041|1.981660|2.221296|2.327778|2.144089|4.114868|3.311122|3.853034|2.346778|2.113060|1.826941|1.833436|2.122167|5.662338|5.002025|17.584427|0.500000| |5.816991|4.078869|5.224496|0.122175|9.507706|7.739658|0.199440|8.226924|4.732194|5.281001|3.990117|3.279173|3.744074|2.329867|2.108568|1.873543|1.711289|1.724143|1.907844|1.871241|2.030235|2.318498|2.396065|2.139636|4.366565|3.726066|4.493893|2.658766|2.445899|2.051182|2.002511|2.318839|6.511871|5.041049|13.793431|0.265772|73.516695| |9.024848|7.446274|12.379615|0.244175|14.340347|8.092540|0.192759|7.068133|4.330206|4.616685|3.278678|2.694465|3.168424|1.999022|1.813477|1.658845|1.521525|1.508618|1.624427|1.575350|1.663952|1.848459|1.931375|1.793969|3.535624|2.943587|3.608886|2.208141|2.040766|1.769492|1.764588|2.031861|5.027281|3.984502|12.480771|0.246347|13.795715|36.858105| |8.516489|7.243751|8.646030|0.187335|10.481795|5.748114|0.139233|5.753267|3.778301|4.137307|2.886804|2.415249|2.901077|1.847169|1.701396|1.566066|1.450814|1.445865|1.552775|1.517237|1.602042|1.761462|1.820258|1.695950|3.153069|2.569571|3.182666|1.986739|1.854408|1.624160|1.614130|1.832731|4.237447|3.360360|8.706988|0.218897|11.603626|17.556435|0.500000| |7.175698|5.144403|7.791612|0.211816|10.730540|6.551135|0.192388|6.031648|3.584794|4.024074|2.996102|2.548286|2.980870|1.914269|1.728836|1.577647|1.446583|1.436253|1.549938|1.508284|1.601197|1.784585|1.857416|1.713677|3.460944|2.957273|3.756492|2.288136|2.157076|1.853668|1.824475|2.095055|5.026822|3.704525|8.140363|0.162036|12.737731|13.544982|0.257882|73.516695| |35.781689|9.837820|5.963298|0.153448|9.355294|3.869036|0.093650|4.690124|3.577119|4.038738|2.628786|2.217980|2.779538|1.780291|1.641771|1.567240|1.449231|1.403678|1.455571|1.384943|1.409435|1.517003|1.609758|1.574698|2.792320|2.156558|2.635017|1.708411|1.558762|1.420033|1.469921|1.667227|3.385966|2.801371|3.718107|0.107836|5.220578|4.259762|0.116600|6.120030|0.500000| |16.441203|17.507321|8.893153|0.174981|12.953168|5.480788|0.120489|6.279989|4.787483|4.991009|3.175061|2.574168|3.160489|1.976379|1.822264|1.705120|1.573706|1.544192|1.630229|1.563593|1.614036|1.756572|1.852457|1.776998|3.203699|2.502089|2.997674|1.900272|1.725741|1.542107|1.576523|1.801322|4.055258|3.468303|5.963981|0.191326|7.531594|6.746881|0.190849|8.131143|0.233621|0.500000| |16.494397|17.482310|8.922377|0.212310|10.180849|4.458295|0.107754|4.881778|3.471371|3.842405|2.583988|2.177474|2.679464|1.717975|1.587702|1.491923|1.385136|1.362263|1.434622|1.385791|1.434281|1.553725|1.623798|1.553760|2.796847|2.216748|2.740596|1.751821|1.623078|1.455867|1.476120|1.669445|3.553623|2.872687|4.946001|0.139508|6.731536|6.926510|0.215995|8.993564|0.222225|0.300506|0.500000| |7.995416|4.962106|5.065317|0.112892|12.121409|6.768876|0.139088|12.131361|17.810899|12.431246|6.054741|4.222893|5.054466|2.898879|2.602356|2.376217|2.125816|2.063322|2.206907|2.058355|2.114174|2.359406|2.587785|2.489303|4.752066|3.543895|3.904097|2.425902|2.094896|1.853167|1.932537|2.271452|5.811135|5.942279|5.812479|0.195608|7.944634|4.538141|0.113171|6.364206|0.117219|0.167653|0.110260|0.500000| |3.928306|2.260472|2.396759|0.061117|5.104445|3.165918|0.082968|5.654475|4.818975|9.658517|7.553568|9.563865|26.032405|9.037295|7.143884|5.678462|4.268014|3.873159|4.249934|3.447750|3.348491|3.909572|5.161679|5.615345|8.143221|4.445632|4.746667|3.236382|2.594212|2.371557|2.599923|3.061338|5.559266|4.914112|2.788496|0.080626|4.797883|2.332150|0.059763|3.834207|0.059189|0.067304|0.056127|0.112167|0.500000| |3.186607|1.836927|1.997440|0.052528|4.120291|2.599919|0.072807|4.282114|3.155953|5.220623|4.779654|7.347167|12.625009|17.668105|8.840637|5.846701|4.247324|3.942968|4.579843|3.695360|3.699025|4.610499|6.717056|6.774239|10.633642|5.118147|6.093989|4.811847|3.616943|3.399220|3.867137|4.480904|5.380150|3.942868|2.320509|0.064103|4.198933|1.991399|0.050954|3.440531|0.047568|0.053007|0.046665|0.075386|0.180127|0.500000| |3.254109|1.838888|1.966367|0.051846|4.080355|2.486079|0.068570|4.102703|3.147443|5.299251|4.521479|6.320129|12.403464|17.542151|8.941186|7.458199|4.802916|3.997461|4.164772|3.259361|3.083392|3.535630|4.724440|5.540682|7.799014|4.138325|4.874445|3.724880|2.915891|2.826916|3.321201|3.830217|4.707089|3.620804|2.188957|0.061077|3.838334|1.909728|0.048981|3.258501|0.048930|0.053103|0.046441|0.076370|0.205454|0.304283|0.500000| |2.891476|1.626566|1.691242|0.044533|3.422157|2.034966|0.055158|3.262197|2.590752|4.254455|3.266035|3.937252|7.266586|7.149639|9.025492|17.702218|8.850991|5.667743|4.935031|3.608468|3.130001|3.284807|4.131246|5.615175|4.771486|2.821819|3.441622|2.610253|2.202667|2.179301|2.461288|2.657929|3.431740|2.689903|1.852695|0.052681|3.237683|1.643500|0.042970|2.779359|0.044213|0.047355|0.041502|0.065749|0.151915|0.150708|0.231668|0.500000| |2.507770|1.419340|1.453876|0.038266|2.870457|1.696913|0.045755|2.647345|2.106174|3.334610|2.471031|2.800605|4.744047|4.103001|5.627792|8.824795|17.716971|9.007387|5.615339|4.154829|3.291906|3.130082|3.592523|4.907951|3.474904|2.165992|2.708290|2.047931|1.807597|1.797523|1.955025|2.040493|2.706984|2.111317|1.594833|0.045780|2.812382|1.429848|0.037988|2.416682|0.038726|0.041507|0.036703|0.054994|0.101491|0.098537|0.114825|0.214858|0.500000| |2.381452|1.370100|1.405583|0.036818|2.742281|1.644100|0.044297|2.542078|2.005419|3.129547|2.325472|2.602723|4.258114|3.529820|4.905876|5.630117|9.003486|17.705541|8.829464|7.092065|4.716124|3.946295|4.152777|5.579182|3.275866|2.074705|2.617684|1.970177|1.774350|1.744119|1.833761|1.894768|2.605139|2.018518|1.582970|0.045642|2.845107|1.410555|0.037779|2.389194|0.036749|0.040257|0.035720|0.052515|0.089554|0.089858|0.090929|0.124290|0.215985|0.500000| |2.363519|1.382159|1.428328|0.037268|2.762898|1.685495|0.045527|2.584937|2.007225|3.083176|2.320942|2.572292|4.023768|3.197142|4.139434|3.953605|4.725660|7.101645|8.845976|17.703755|8.996716|5.633286|4.937627|5.586299|3.302843|2.129256|2.711328|2.026933|1.857575|1.795309|1.827778|1.881728|2.680396|2.054713|1.657213|0.047784|3.047878|1.463949|0.039394|2.491813|0.036315|0.040694|0.036260|0.052407|0.082460|0.085996|0.078726|0.090083|0.111910|0.216384|0.500000| |2.450225|1.456068|1.524936|0.039668|2.933889|1.829275|0.049732|2.783267|2.109590|3.183899|2.452122|2.694934|3.990736|3.042882|3.581649|3.132528|3.293936|4.153073|5.612059|9.001745|17.715067|8.824026|5.644570|4.903694|3.556958|2.345553|3.019219|2.233661|2.080940|1.961105|1.931484|1.992862|2.954562|2.227550|1.831569|0.052512|3.468316|1.598643|0.043043|2.744136|0.037365|0.042835|0.038358|0.054610|0.079341|0.086106|0.073099|0.074076|0.079043|0.111865|0.216221|0.500000| |2.807708|1.685121|1.809379|0.046864|3.537630|2.281465|0.062733|3.536185|2.602635|3.961939|3.230906|3.667696|5.185571|3.831828|4.127100|3.288207|3.129860|3.602557|4.927565|5.659085|8.831397|17.716383|9.018817|5.610695|5.004848|3.268251|4.172038|3.039253|2.769479|2.495264|2.417013|2.558331|3.996200|2.951992|2.263403|0.063952|4.396333|1.920349|0.050852|3.322096|0.042266|0.049437|0.044008|0.065215|0.097642|0.114892|0.087714|0.078824|0.074057|0.089925|0.124131|0.213644|0.500000| |3.162127|1.871621|2.032563|0.052617|4.123191|2.677499|0.073859|4.388348|3.244847|5.283885|4.683991|6.271240|9.494676|7.236238|6.946517|4.656100|3.909602|4.135881|5.592674|4.942066|5.638355|9.050146|17.758718|8.801321|8.452851|4.697406|5.580532|4.075313|3.337519|2.978646|3.055383|3.411612|5.280590|3.944189|2.508411|0.070301|4.715038|2.098543|0.054312|3.605800|0.047294|0.054774|0.047938|0.077881|0.157354|0.233799|0.143276|0.110251|0.089225|0.095649|0.107321|0.124367|0.218545|0.500000| |3.841394|2.272017|2.716133|0.074207|5.576710|3.798980|0.125647|5.485979|3.261440|4.471212|4.224252|4.463446|4.752776|3.225066|2.638133|2.272426|1.976170|1.935942|2.151745|2.027913|2.180505|2.598937|2.878567|2.548303|8.200464|9.621963|26.060749|9.054871|7.232598|4.771530|4.565737|6.340540|11.012016|5.199762|3.232527|0.080005|6.159880|2.809494|0.068178|5.349680|0.054905|0.062382|0.058015|0.077713|0.084620|0.100994|0.084858|0.062498|0.050221|0.048695|0.050547|0.056373|0.075977|0.095376|0.500000| |3.139431|1.831368|2.067379|0.055549|4.198077|2.729042|0.081611|4.213619|2.802258|4.185000|3.940038|5.031225|5.939418|4.633523|3.651023|2.993232|2.532176|2.481586|2.828437|2.601900|2.798415|3.460869|4.054273|3.512839|10.266468|7.120420|12.650827|17.609276|8.871710|6.817271|6.987228|8.892192|6.551269|3.966070|2.432583|0.064075|4.583178|2.112308|0.053277|3.831390|0.046058|0.051542|0.047034|0.067267|0.098850|0.169201|0.117704|0.080651|0.062798|0.061011|0.063271|0.070177|0.098693|0.140941|0.181460|0.500000| |2.882845|1.700032|1.933636|0.052706|3.784864|2.457096|0.075174|3.547526|2.311842|3.276148|2.905253|3.278008|3.933340|2.942429|2.554809|2.198831|1.959533|1.965926|2.216468|2.143820|2.353576|2.805695|2.983237|2.578747|5.712086|4.696087|9.051455|8.702431|17.573129|8.627576|5.661007|5.667398|5.226668|3.119016|2.278556|0.058934|4.441576|2.029500|0.051582|3.816487|0.042186|0.047276|0.044466|0.057118|0.070136|0.096656|0.076399|0.059153|0.049604|0.049847|0.053479|0.061648|0.084027|0.096350|0.174058|0.217345|0.500000| |3.056717|1.785622|2.058609|0.057092|4.041501|2.595210|0.081654|3.665753|2.339861|3.254691|2.880958|3.156630|3.713091|2.723390|2.320880|2.039775|1.807783|1.781415|1.963733|1.874379|2.012221|2.347350|2.533198|2.269485|5.472987|4.807767|9.940437|8.862803|17.502758|8.770758|6.283004|6.858002|5.546228|3.201061|2.342468|0.059569|4.471394|2.127823|0.053407|4.070892|0.044381|0.048942|0.046581|0.057926|0.066908|0.086885|0.072992|0.056055|0.046322|0.045293|0.047229|0.052677|0.068736|0.081010|0.224563|0.174801|0.302661|0.500000| |2.528154|1.463176|1.626840|0.044612|3.174337|1.986849|0.059433|2.891849|1.955324|2.817967|2.432688|2.806772|3.581038|2.860253|2.524601|2.232361|1.995837|1.975937|2.175560|2.074502|2.208002|2.540813|2.735151|2.489432|4.693856|3.488240|5.944140|6.299320|8.747935|17.564422|8.715568|5.872429|3.922561|2.488258|1.833705|0.048313|3.458233|1.665926|0.042806|3.082671|0.037360|0.040699|0.038336|0.048972|0.064246|0.094345|0.077085|0.060789|0.051025|0.050251|0.052309|0.057557|0.072962|0.084855|0.111517|0.175363|0.221678|0.176339|0.500000| |2.578956|1.485124|1.664331|0.046259|3.230121|2.004236|0.060933|2.854225|1.901725|2.688495|2.304877|2.574591|3.218874|2.489898|2.179881|1.961783|1.757595|1.724041|1.869309|1.781241|1.880688|2.136631|2.294218|2.118470|4.260620|3.334573|5.826794|5.762097|8.729521|17.571680|8.657276|6.011894|3.882792|2.424244|1.834602|0.047755|3.436066|1.694768|0.043327|3.183682|0.037923|0.040847|0.038992|0.047887|0.058562|0.079401|0.068409|0.054260|0.045476|0.044134|0.045358|0.049368|0.061347|0.070948|0.117403|0.138370|0.189290|0.225575|0.304287|0.500000| |2.665109|1.519255|1.678166|0.045964|3.337186|2.058872|0.060976|3.073519|2.112349|3.113996|2.711866|3.253680|4.250926|3.570001|3.000464|2.678230|2.311174|2.206565|2.377421|2.172625|2.234628|2.559208|2.905836|2.777981|5.474891|3.794871|6.073355|6.607278|6.057176|8.738891|17.548692|8.811080|4.138755|2.683171|1.849479|0.049125|3.390862|1.676428|0.042853|3.048100|0.039464|0.042339|0.039381|0.052536|0.075015|0.119553|0.101373|0.075049|0.059204|0.055223|0.054545|0.056882|0.070523|0.090516|0.108560|0.189826|0.137816|0.135247|0.228827|0.179311|0.500000| |2.678278|1.516211|1.684764|0.046817|3.328002|2.028289|0.060957|2.954226|2.001496|2.880721|2.476026|2.834600|3.610058|2.875903|2.441253|2.230636|1.953470|1.862001|1.978841|1.829408|1.880523|2.122538|2.361351|2.265606|4.671118|3.468209|5.685362|5.694405|5.795871|8.631415|17.571401|8.699775|3.957787|2.531241|1.809843|0.047548|3.294429|1.670819|0.042554|3.078547|0.039490|0.041755|0.039408|0.050204|0.065252|0.091304|0.082759|0.063361|0.050848|0.047212|0.046533|0.048539|0.059091|0.072924|0.108991|0.139994|0.124964|0.147232|0.184114|0.223043|0.303902|0.500000| 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