Version2.2 2021-02-21T17:58:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)C(=O)NC[C@@]3(O2)CCC(=O)N(CC3)CC(=O)NC[C@H]4CCCO4 C19374715 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)C(=O)NC[C@@]3(O2)CCC(=O)N(CC3)CC(=O)NC[C@H]4CCCO4 C01[X(C21H27N3O5)] 162 C1 489 O=C(CN1CC[C@]2(CCC1=O)CNC(=O)c1c(O2)cccc1)NC[C@H]1CCCO1 O=C(CN1CC[C@]2(CCC1=O)CNC(=O)c1c(O2)cccc1)NC[C@H]1CCCO1 O=C(CN1CC[C@]2(CCC1=O)CNC(=O)c3ccccc3O2)NC[C@H]4CCCO4 InChIKey=UWMYUTRLLSBTAK-QVKFZJNVSA-N InChI=1S/C21H27N3O5/c25-18(22-12-15-4-3-11-28-15)13-24-10-9-21(8-7-19(24)26)14-23-20(27)16-5-1-2-6-17(16)29-21/h1-2,5-6,15H,3-4,7-14H2,(H,22,25)(H,23,27)/t15-,21-/m1/s1 InChI=1/C21H27N3O5/c25-18(22-12-15-4-3-11-28-15)13-24-10-9-21(8-7-19(24)26)14-23-20(27)16-5-1-2-6-17(16)29-21/h1-2,5-6,15H,3-4,7-14H2,(H,22,25)(H,23,27)/t15-,21-/m1/s1/f/h22-23H c1ccc2c(c1)C(=O)NC[C@@]3(O2)CCC(=O)N(CC3)CC(=O)NC[C@H]4CCCO4 C01[X(C21H27N3O5)] 162 C01 489 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3606.1642 30947.2912 32497.5655 0.99998 0.00613 -0.00074 -0.00613 0.99993 -0.00975 0.00068 0.00975 0.99995 1 0.02402 0.00280 0.00267 0.50046 0.05832 0.05553 9.73 29.08 30.98 44.84 62.88 74.55 83.12 94.90 123.38 127.53 162.97 200.24 249.41 254.83 287.41 337.18 340.21 384.24 398.86 419.74 431.10 445.58 499.09 523.39 536.38 560.71 608.90 637.35 663.24 680.31 696.71 702.01 723.32 775.99 786.87 819.04 833.32 841.65 894.78 911.84 930.23 931.30 964.89 988.62 1032.70 1072.32 1090.19 1125.53 1144.52 1159.67 1185.84 1195.09 1262.31 1272.03 1286.56 1308.39 1345.53 1362.07 1393.50 1424.89 1431.50 1431.86 1459.10 1471.94 1495.91 1510.85 1516.71 1539.55 1567.56 1574.72 1596.69 1615.45 1632.64 1635.42 1641.87 1666.99 1688.60 1720.45 1738.65 1745.75 1749.89 1758.68 1782.42 1803.69 1825.64 1832.47 1859.61 1884.34 1900.46 1911.35 1922.86 1934.48 1964.84 1979.31 1982.06 1996.61 2012.72 2015.41 2028.58 2068.37 2090.87 2102.00 2110.33 2117.73 2129.00 2151.55 2154.60 2167.34 2194.16 2222.63 2225.77 2241.95 2250.55 2257.97 2273.45 2290.15 2319.87 2326.12 2337.42 2347.78 2353.53 2355.69 2364.35 2365.55 2379.52 2380.04 2383.46 2402.85 2420.28 2483.34 2551.75 2605.99 2776.95 2793.04 2813.32 4592.44 4614.30 4623.74 4640.24 4644.38 4648.12 4661.96 4664.67 4671.97 4675.56 4688.84 4697.26 4700.87 4722.47 4735.24 4741.43 4744.51 4757.34 4758.79 4763.23 4787.53 4842.66 4868.66 4886.51 4903.86 5561.43 5578.32 0.509187 0.533491 0.534436 0.450145 -1348.159336 -1348.135031 -1348.134087 -1348.218378 2.827134D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE c1ccc2c(c1)C(=O)NC[C@@]3(O2)CCC(=O)N(CC3)CC(=O)NC[C@H]4CCCO4 C19374715 RHF 6-31G(d) (6D,10F) C1 401.195071 |X|Y|Z| 39.395406 27.177648 127.751283 51.523763 26 6 7 8 21 3 2 |36.858105| |13.736820|36.858105| |7.925359|13.775765|36.858105| |6.846558|7.933783|13.731890|36.858105| |7.895886|6.860323|7.913661|13.664970|36.858105| |13.792561|7.974542|6.893764|7.931667|13.697812|36.858105| |5.067877|4.458064|5.008488|7.490819|12.719048|7.705004|36.858105| |4.525944|3.825083|4.028787|5.330357|8.064949|6.690897|15.862753|73.516695| |3.977634|3.764845|4.424520|6.468127|7.848548|5.267137|14.031501|15.134234|53.358707| |3.825202|3.849592|4.740490|6.752149|6.666546|4.670154|7.695051|9.521441|17.948076|36.858105| |3.733138|4.070423|5.512938|7.805930|6.020017|4.254723|5.877210|7.717440|10.450001|12.416012|36.858105| |4.604873|5.256833|8.087058|14.025327|7.924694|5.211686|6.503780|8.422678|9.323202|7.844605|13.301986|73.516695| |3.437911|3.908828|5.192026|6.040518|4.642798|3.652737|4.242591|5.959861|6.850725|7.632714|12.427458|13.998578|36.858105| |3.061131|3.614352|4.773614|4.944764|3.753564|3.105691|3.374310|4.964079|5.126438|4.867007|7.329202|11.294040|12.390550|36.858105| 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|1.931550|2.070074|2.425253|2.668457|2.392094|2.047632|2.467766|3.904933|3.943789|3.360140|3.943472|5.773345|4.128747|4.361867|6.264104|11.219401|10.465668|5.552522|4.948845|12.458366|36.858105| |2.046883|2.170170|2.547013|2.869761|2.604840|2.202874|2.741620|4.296135|4.532442|3.971320|4.512879|6.232440|4.645764|4.468420|5.882018|9.949999|9.277422|5.550982|5.700333|7.954619|15.826411|73.516695| |1.703291|1.815582|2.083356|2.249025|2.047062|1.790075|2.106510|3.394093|3.293702|2.736022|3.089451|4.704021|3.253297|3.460200|4.659053|9.055199|7.119942|4.066366|3.674569|7.889297|14.162209|15.056030|53.358707| |1.579878|1.664192|1.879438|2.026436|1.881072|1.663756|1.952931|3.178083|3.051262|2.517845|2.718092|4.137936|2.861148|2.923140|3.660856|7.126746|5.290888|3.241662|3.117828|5.014222|7.744191|11.995471|17.930636|36.858105| |1.480104|1.565125|1.750147|1.851541|1.716261|1.539453|1.754491|2.863928|2.694231|2.225677|2.394150|3.711667|2.592017|2.697889|3.310959|6.763415|4.516922|2.755097|2.633771|4.061763|5.392597|8.504692|10.623409|12.533160|36.858105| |1.552044|1.651565|1.852653|1.948476|1.791645|1.606530|1.813392|2.937265|2.785300|2.340250|2.534772|3.902109|2.828975|2.971408|3.667882|7.821342|4.781347|2.851300|2.730924|4.162469|5.446351|8.743119|9.615964|8.924034|17.558088|0.500000| |1.356547|1.420178|1.566528|1.654410|1.557165|1.411879|1.600817|2.640577|2.442324|1.990842|2.083364|3.259532|2.228614|2.265841|2.654257|5.266225|3.608952|2.297780|2.253126|3.093215|3.897673|6.606448|6.772461|7.424431|12.345005|0.242155|36.858105| |1.247465|1.305958|1.432648|1.502713|1.416253|1.292525|1.451563|2.412606|2.187543|1.755663|1.846221|2.946342|1.952249|2.012455|2.343371|4.610205|3.225415|2.076780|2.002719|2.778917|3.308344|5.448875|5.749297|5.551758|7.882093|0.164176|12.420132|36.858105| |1.278009|1.350229|1.488096|1.548641|1.442975|1.315478|1.463499|2.421305|2.194820|1.769153|1.897633|3.050748|2.027729|2.146705|2.546527|5.123001|3.484082|2.193324|2.061051|3.053771|3.520149|5.541652|6.278129|5.453667|8.223541|0.180420|8.045602|12.507306|36.858105| |1.404650|1.491817|1.663850|1.742581|1.608694|1.450794|1.632303|2.677903|2.472047|2.014413|2.195302|3.485355|2.358619|2.523348|3.106960|6.358246|4.290817|2.616459|2.423626|3.936361|4.726233|7.059547|9.374684|8.027156|13.446348|0.259277|8.041911|8.225066|13.560559|73.516695| |17.729147|8.894044|5.638699|4.939179|5.627711|8.924013|4.135008|6.948724|4.542333|3.199284|3.092532|6.499101|2.909108|2.638872|2.205070|3.533817|2.894083|2.346954|2.562924|1.836334|1.744048|3.270845|2.118192|1.454332|1.371516|0.039876|1.266227|1.169393|1.195919|2.320597|0.500000| |8.906059|17.715063|8.948304|5.649884|4.945264|5.659821|3.561788|5.613086|4.241743|3.223303|3.443378|7.556979|3.448117|3.334641|2.658440|4.227098|3.382901|2.694429|2.805868|2.092254|1.934694|3.565264|2.336033|1.576194|1.497597|0.043976|1.361933|1.258614|1.306476|2.553614|0.214197|0.500000| |5.632796|8.886748|17.739239|8.966432|5.647856|4.965005|4.084361|5.996135|5.216469|4.252189|5.310773|13.228363|5.435995|5.586979|3.982551|5.938027|4.959968|4.040331|4.079354|2.859078|2.544508|4.666803|2.972376|1.946692|1.823606|0.053911|1.617243|1.482118|1.554631|3.103384|0.123825|0.214652|0.500000| |8.903013|5.653867|4.965596|5.661503|8.983757|17.747212|7.267477|13.237325|6.706960|4.170636|3.652524|7.498930|3.148345|2.691021|2.295334|3.626638|3.103895|2.604023|3.023676|1.973815|1.904281|3.651876|2.286431|1.576743|1.458963|0.042082|1.349629|1.238032|1.252409|2.442045|0.214059|0.124095|0.107782|0.500000| |3.376525|3.168335|3.598807|4.851744|5.756356|4.342123|9.609120|14.121476|26.034233|9.010932|5.901418|9.210534|4.209221|3.277410|3.007863|4.623219|4.358899|3.872642|5.512223|2.795228|2.832562|5.838894|3.254486|2.245631|1.966704|0.055935|1.799322|1.611828|1.602016|3.195996|0.081356|0.074804|0.088871|0.118952|0.500000| |4.249852|4.233704|5.065672|6.849664|6.963145|5.141662|7.044377|8.951815|12.434556|17.558448|8.822544|11.988578|7.357809|4.671182|3.780720|5.755860|4.908774|4.036724|5.534837|2.965917|2.988697|6.159813|3.394387|2.326380|2.104288|0.062042|1.900468|1.676513|1.689625|3.388570|0.098228|0.097727|0.123085|0.125879|0.189048|0.500000| |3.165403|3.177820|3.773852|4.901854|4.877888|3.743665|5.753294|7.977259|12.605837|17.615562|8.891873|10.145243|6.724385|4.477698|4.052114|6.152330|5.586967|4.636089|7.186703|3.464081|3.668742|8.102891|4.041950|2.779956|2.420593|0.070552|2.171112|1.887670|1.880751|3.822023|0.075964|0.076330|0.097522|0.096491|0.233255|0.304117|0.500000| |3.921329|4.541454|6.009036|6.590078|5.035506|4.068416|4.314352|6.038941|6.583218|7.098803|8.934906|12.782860|17.549961|8.915639|5.562356|8.170439|6.234057|4.668531|5.477198|3.504167|3.370465|6.634481|3.780132|2.506776|2.323248|0.070489|2.038622|1.797099|1.859590|3.778863|0.091220|0.110403|0.170373|0.095537|0.110921|0.226976|0.165663|0.500000| |2.978786|3.269157|4.062243|4.654824|3.920952|3.188361|3.796621|5.485176|6.334631|7.093595|8.864917|10.106795|17.533418|8.831300|7.170252|10.483042|7.904919|5.424225|6.666741|4.457568|4.599244|9.749406|4.883468|3.213994|2.895440|0.088966|2.480239|2.125544|2.187042|4.554436|0.071752|0.081599|0.115885|0.078789|0.113476|0.189945|0.203797|0.303712|0.500000| |3.312025|4.048669|5.618749|5.580016|4.008473|3.306739|3.481342|5.127786|5.085545|4.556349|6.945062|13.027500|8.799196|17.583037|8.845443|10.866631|9.506114|6.890690|5.872493|4.623302|3.808701|6.785889|4.209224|2.613168|2.412139|0.072442|2.049177|1.852909|1.980526|4.093388|0.078437|0.103699|0.197838|0.078317|0.089383|0.120697|0.111977|0.204608|0.173760|0.500000| |2.928812|3.486809|4.404959|4.277531|3.353283|2.890716|2.980718|4.465283|4.423231|4.111868|5.460944|8.815158|8.854508|17.624491|9.152978|13.935199|7.847358|4.874598|4.573664|4.280107|3.837493|6.904478|4.347096|2.763233|2.637800|0.082086|2.233008|1.984632|2.128097|4.399378|0.071253|0.092140|0.145153|0.069994|0.079626|0.115507|0.106903|0.226218|0.205530|0.302277|0.500000| |2.945301|3.341991|4.382972|5.005568|3.906387|3.117368|3.723756|5.588534|5.588897|4.549853|6.944320|13.314043|5.859317|6.836014|6.830842|8.597084|12.389208|17.601737|8.822103|5.793281|4.339730|7.594665|4.630110|2.781282|2.441993|0.070522|2.066256|1.891104|2.008013|4.188231|0.070377|0.083743|0.133703|0.076061|0.101012|0.108486|0.114301|0.130622|0.134449|0.231543|0.139429|0.500000| |2.438669|2.640733|3.242426|3.751993|3.235065|2.636431|3.341008|5.199347|5.235648|4.117339|5.493924|9.055991|4.593425|4.872458|5.742663|7.906161|12.656002|17.628100|8.932446|7.534116|5.470804|9.358777|5.622963|3.267924|2.726797|0.076504|2.282886|2.091640|2.204844|4.670519|0.059624|0.066766|0.094247|0.066729|0.100809|0.095517|0.111810|0.103126|0.118560|0.140310|0.107176|0.305762|0.500000| |2.658529|2.800838|3.434836|4.247854|3.804384|2.985839|4.180184|6.180956|7.641736|7.035463|8.864116|10.276037|6.667592|5.405906|5.825563|8.159015|9.789404|8.928768|17.604149|5.793954|5.952370|13.754029|5.760112|3.622180|2.960519|0.084946|2.517679|2.196692|2.233687|4.718572|0.064382|0.069160|0.095185|0.076001|0.147902|0.145238|0.220688|0.138480|0.194549|0.134890|0.118224|0.174712|0.208061|0.500000| |3.029651|3.153755|3.929510|5.204147|4.712165|3.513512|5.414323|7.867532|9.685314|7.067164|9.008943|13.470532|5.493404|4.664291|4.555504|6.409657|7.625412|8.929597|17.571697|4.476396|4.120992|8.249649|4.384742|2.796097|2.368833|0.067183|2.065948|1.860061|1.899729|3.914452|0.072167|0.076082|0.105513|0.088745|0.179975|0.142050|0.180717|0.124910|0.138646|0.131465|0.103012|0.206577|0.227414|0.301133|0.500000| |1.980847|2.140812|2.533514|2.780913|2.456594|2.093228|2.514308|4.009877|3.902235|3.154940|3.880466|6.160426|3.762046|4.210750|5.826558|9.221288|12.547078|7.381741|5.226139|17.585610|8.974707|11.626753|9.163740|4.548575|3.631418|0.099436|2.861920|2.637167|2.865711|6.408019|0.049512|0.055600|0.074675|0.053780|0.077155|0.076926|0.090279|0.086329|0.105039|0.112524|0.099447|0.158470|0.248684|0.151456|0.127537|0.500000| |1.923399|2.113779|2.492439|2.636684|2.293287|1.987841|2.274910|3.611529|3.474164|2.896313|3.571504|5.690331|3.831618|4.683691|7.350832|13.744015|12.515707|5.733724|4.278210|17.623509|8.855992|10.572335|10.189231|4.809443|4.188872|0.120664|3.133770|2.875382|3.288555|7.637733|0.048311|0.055790|0.075286|0.050760|0.067654|0.073302|0.082396|0.088872|0.108370|0.120320|0.116059|0.136540|0.156969|0.122878|0.101072|0.302626|0.500000| |1.636155|1.753679|2.005156|2.133861|1.932853|1.703798|1.966539|3.183214|3.023024|2.484583|2.830690|4.431566|2.995784|3.295357|4.443678|8.866787|6.717298|3.807456|3.316459|7.557346|9.403503|10.859615|26.050315|9.136290|7.280266|0.183059|4.680945|4.267180|5.042489|14.060492|0.041666|0.046397|0.058891|0.044355|0.060613|0.063504|0.073415|0.071948|0.089480|0.083314|0.085645|0.091105|0.108399|0.101870|0.081700|0.183883|0.235364|0.500000| |1.651888|1.730143|1.955454|2.130971|1.991620|1.752965|2.087563|3.382975|3.311716|2.766657|2.925278|4.350100|3.077989|3.030944|3.711559|7.073337|5.294158|3.312531|3.332975|4.723594|7.547345|14.163998|12.626367|17.648741|8.852477|0.215558|6.619059|4.698098|4.384097|10.212591|0.042144|0.045246|0.055786|0.046234|0.068118|0.070819|0.086954|0.074688|0.098733|0.074262|0.079237|0.078235|0.091233|0.111001|0.082525|0.118027|0.120137|0.181106|0.500000| |1.488095|1.556762|1.745440|1.884563|1.767798|1.571134|1.850348|3.044840|2.873252|2.318264|2.471495|3.822741|2.534914|2.571635|3.136493|5.932216|4.637179|2.960950|2.855716|4.347297|6.070414|9.678144|12.439976|17.529466|8.903669|0.174664|6.955463|5.841531|5.378083|12.734187|0.038202|0.040977|0.049941|0.041622|0.059356|0.059348|0.070811|0.062332|0.077663|0.065186|0.067323|0.071198|0.085097|0.091176|0.072995|0.116883|0.115617|0.207293|0.301232|0.500000| |1.344687|1.408407|1.546266|1.622616|1.528208|1.393387|1.561513|2.573420|2.372169|1.944078|2.022156|3.168609|2.193846|2.224830|2.562942|5.133718|3.399792|2.168319|2.142455|2.829326|3.478877|6.018336|5.709112|5.659462|8.770277|0.228042|17.570707|8.789815|6.659600|11.224749|0.034955|0.037642|0.044352|0.037000|0.048354|0.052160|0.058754|0.056373|0.068089|0.055649|0.061810|0.054679|0.059083|0.066037|0.054441|0.071978|0.079997|0.110564|0.151443|0.141811|0.500000| |1.360750|1.414393|1.557679|1.659438|1.575801|1.426404|1.637660|2.710534|2.514238|2.038827|2.101077|3.266998|2.214719|2.205198|2.552371|4.941663|3.517118|2.284563|2.283584|2.986997|3.826099|6.750843|6.423021|7.294110|8.672559|0.184487|17.570681|8.680659|5.769452|10.596255|0.035281|0.037505|0.044327|0.038047|0.051937|0.053828|0.062452|0.056263|0.068800|0.055493|0.059797|0.056734|0.063369|0.071702|0.058601|0.077871|0.081746|0.118202|0.201071|0.205533|0.302822|0.500000| |1.178441|1.230427|1.340302|1.399285|1.324883|1.217549|1.355226|2.261658|2.029413|1.621855|1.691800|2.718017|1.790074|1.837683|2.101274|4.115661|2.865228|1.866685|1.812523|2.411931|2.806004|4.706558|4.659458|4.280335|5.687490|0.132369|8.661172|17.580960|8.698583|10.368483|0.030817|0.033045|0.038438|0.032489|0.041555|0.043336|0.048271|0.046253|0.053938|0.047196|0.050715|0.047672|0.052032|0.054815|0.047016|0.063784|0.069250|0.095946|0.106402|0.123351|0.219940|0.191831|0.500000| |1.227577|1.280381|1.404308|1.480510|1.401345|1.277171|1.446077|2.414210|2.180616|1.733177|1.817765|2.908883|1.891742|1.939943|2.255880|4.355376|3.169405|2.068791|1.995660|2.754604|3.272061|5.389121|5.699537|5.487655|6.575623|0.136289|8.778530|17.556239|8.863802|12.415043|0.031965|0.034193|0.040219|0.034073|0.044892|0.045667|0.051809|0.048239|0.056893|0.049992|0.052592|0.052171|0.058655|0.060892|0.051960|0.074249|0.078223|0.116963|0.127953|0.178598|0.174568|0.219782|0.301303|0.500000| |1.262491|1.337495|1.468862|1.516346|1.410116|1.291970|1.419505|2.345787|2.117947|1.714182|1.837923|2.966547|1.989502|2.117912|2.484904|5.069715|3.320163|2.085606|1.963786|2.836444|3.202553|5.110453|5.447153|4.547233|6.810225|0.173459|6.826742|8.786099|17.505263|16.493643|0.032890|0.036113|0.042750|0.034126|0.042736|0.045887|0.050377|0.051123|0.059555|0.054167|0.059184|0.053566|0.057548|0.058666|0.050134|0.073003|0.085605|0.120631|0.107090|0.119339|0.183954|0.137759|0.216646|0.173997|0.500000| 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