Version2.1 2020-08-16T07:01:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](C(=O)N(CCC#N)c1ccccc1)N2CCN(CC2)c3cccc(n3)Cl C53171928 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)N(CCC#N)c1ccccc1)N2CCN(CC2)c3cccc(n3)Cl C01[X(C21H24Cl1N5O1)] 150 C1 472 N#CCCN(C(=O)[C@H](N1CCN(CC1)c1cccc(n1)Cl)C)c1ccccc1 N#CCCN(C(=O)[C@H](N1CCN(CC1)c1cccc(n1)Cl)C)c1ccccc1 C[C@@H](N1CCN(CC1)c2cccc(Cl)n2)C(=O)N(CCC#N)c3ccccc3 InChIKey=RZMOVPUPZQSHNG-QGZVFWFLSA-N InChI=1S/C21H24ClN5O/c1-17(21(28)27(12-6-11-23)18-7-3-2-4-8-18)25-13-15-26(16-14-25)20-10-5-9-19(22)24-20/h2-5,7-10,17H,6,12-16H2,1H3/t17-/m1/s1 InChI=1/C21H24ClN5O/c1-17(21(28)27(12-6-11-23)18-7-3-2-4-8-18)25-13-15-26(16-14-25)20-10-5-9-19(22)24-20/h2-5,7-10,17H,6,12-16H2,1H3/t17-/m1/s1 C[C@H](C(=O)N(CCC#N)c1ccccc1)N2CCN(CC2)c3cccc(n3)Cl C01[X(C21H24Cl1N5O1)] 150 C01 472 N#CCCN(C(=O)[C@H](N1CCN(CC1)c1cccc(n1)Cl)C)c1ccccc1 N#CCCN(C(=O)[C@H](N1CC[N@](CC1)[C]1[CH][CH][CH][C]([N]1)Cl)C)[C]1[CH][CH][CH][CH][CH]1 C[C@@H](N1CCN(CC1)[C]2[CH][CH][CH][C](Cl)[N]2)C(=O)N(CCC#N)[C]3[CH][CH][CH][CH][CH]3 InChIKey=RZMOVPUPZQSHNG-QGZVFWFLSA-N InChI=1S/C21H24ClN5O/c1-17(21(28)27(12-6-11-23)18-7-3-2-4-8-18)25-13-15-26(16-14-25)20-10-5-9-19(22)24-20/h2-5,7-10,17H,6,12-16H2,1H3/t17-/m1/s1 InChI=1/C21H24ClN5O/c1-17(21(28)27(12-6-11-23)18-7-3-2-4-8-18)25-13-15-26(16-14-25)20-10-5-9-19(22)24-20/h2-5,7-10,17H,6,12-16H2,1H3/t17-/m1/s1 2614.4349304381 -1615.7863036 1-A 18422.5596 105 367 472 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.81857 -20.53472 -15.61005 -15.58091 -15.58053 -15.56380 -15.56296 -11.36002 -11.33849 -11.32687 -11.30494 -11.29354 -11.28493 -11.28468 -11.28176 -11.26527 -11.26495 -11.25839 -11.25531 -11.25218 -11.24644 -11.24636 -11.24536 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15.99491 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 34.96885 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 1.00783 1.00783 5356.5447 30915.8179 32423.8840 0.99999 0.00108 -0.00407 -0.00141 0.99663 -0.08201 0.00397 0.08201 0.99662 1 0.01617 0.00280 0.00267 0.33692 0.05838 0.05566 18.90 26.03 33.40 50.29 57.47 69.63 80.06 109.59 130.73 133.86 143.37 178.44 221.15 263.58 279.34 296.45 318.41 353.83 373.24 382.25 424.01 428.23 448.88 475.01 510.57 545.86 578.48 625.06 641.00 653.46 664.83 691.37 716.30 727.90 754.75 775.21 806.38 825.06 860.71 945.44 977.82 999.15 1032.09 1055.13 1081.47 1122.43 1178.12 1183.46 1194.16 1213.33 1241.76 1253.11 1270.98 1284.62 1355.88 1360.97 1368.06 1381.04 1454.53 1477.99 1501.53 1504.04 1547.80 1554.95 1573.16 1581.47 1595.94 1614.15 1616.94 1620.32 1622.70 1678.40 1693.27 1696.63 1707.42 1709.97 1714.79 1726.17 1747.09 1767.38 1778.96 1807.07 1823.28 1862.16 1865.16 1888.80 1911.97 1918.33 1937.51 1951.27 1971.12 2002.22 2014.47 2057.44 2072.96 2075.86 2104.54 2110.13 2132.15 2183.96 2188.42 2198.46 2223.40 2239.46 2250.27 2267.19 2274.66 2300.01 2308.15 2327.20 2334.39 2344.16 2358.52 2365.66 2371.19 2383.17 2386.97 2393.67 2399.99 2409.14 2533.08 2572.33 2583.55 2601.08 2821.00 3764.94 4466.58 4492.34 4550.13 4575.86 4584.87 4640.82 4672.27 4718.03 4726.30 4740.53 4744.70 4751.11 4753.15 4773.34 4808.13 4833.30 4834.74 4844.55 4855.86 4857.98 4870.27 4883.21 4931.92 4950.88 0.459835 0.484270 0.485214 0.400753 -1615.326468 -1615.302033 -1615.301089 -1615.385550 2.832836D-04 MUNgauss RevisionA2.0 retrievium 16-Aug-2020 DUDE C[C@H](C(=O)N(CCC#N)c1ccccc1)N2CCN(CC2)c3cccc(n3)Cl C53171928 RHF 6-31G(d) (6D,10F) C1 397.166938 |X|Y|Z| 44.624187 34.917347 123.336828 57.707834 21 6 7 17 4 |36.858105| |12.385465|36.858105| |8.846956|17.474393|0.500000| |7.757318|12.384937|0.243907|36.858105| |6.107867|7.992035|0.164205|15.950030|73.516695| |5.888207|7.614661|0.201734|13.830424|15.125040|53.358707| |5.376010|6.427604|0.207184|7.547790|9.412667|17.831853|36.858105| |4.086660|5.126210|0.175346|5.576090|7.641031|10.443243|12.389145|36.858105| |3.485718|4.020859|0.137328|4.042701|5.836410|6.868798|7.668681|12.943432|36.858105| |3.053566|3.369682|0.112430|3.306292|4.921347|5.363782|5.501135|7.308443|16.784965|53.358707| |4.278482|4.989989|0.130914|7.909663|12.678819|18.063810|7.767934|5.880994|4.221121|4.666177|36.858105| |3.867823|4.062125|0.106193|5.680865|9.663263|10.626776|6.015317|4.528660|3.626618|4.202362|13.746814|36.858105| |3.041293|3.176783|0.083866|4.161396|7.503277|6.987052|4.314279|3.631536|3.049916|3.640200|7.934061|13.755082|36.858105| 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|3.681933|4.474484|0.117365|3.713035|6.562600|4.135529|2.796734|2.791876|2.457133|3.024312|2.608668|2.258651|1.998615|1.977680|2.201150|2.563509|9.053466|7.751632|13.071339|53.358707| |3.856773|5.063402|0.129006|4.492474|8.193235|4.857030|3.144605|3.155847|2.666288|3.209058|3.071779|2.577726|2.270532|2.276381|2.597030|3.087814|10.548900|6.700434|7.856195|17.879681|36.858105| |5.027534|7.891477|0.199056|6.539668|10.859484|6.619533|4.191019|4.161028|3.338194|3.888416|3.876024|3.114271|2.642601|2.609788|3.013200|3.776780|17.870514|8.064354|6.737494|10.601068|12.524695|36.858105| |2.926070|3.380044|0.090343|2.943290|5.274201|3.408962|2.337599|2.362066|2.127455|2.662622|2.218212|1.955394|1.764759|1.761142|1.946724|2.211683|6.121614|5.128755|7.823505|18.807468|7.766930|5.118770|36.858105| |2.521841|2.920954|0.078519|2.673445|4.868982|3.162160|2.158552|2.215169|1.994212|2.499313|2.110148|1.859811|1.703881|1.726974|1.922658|2.155129|5.042853|3.884106|5.120567|10.594118|6.601142|4.410320|13.566400|36.858105| |2.156927|2.425096|0.065741|2.241701|4.074303|2.708200|1.872378|1.923495|1.763488|2.239033|1.832005|1.640098|1.519444|1.541640|1.698399|1.871759|4.011493|3.127179|3.968955|7.056360|4.471639|3.350577|7.976208|13.836374|36.858105| |2.071550|2.271919|0.061814|2.068037|3.724922|2.509241|1.755031|1.788797|1.662766|2.130971|1.690653|1.530778|1.416882|1.424722|1.551444|1.704375|3.711943|3.005132|3.843339|6.275937|3.758212|2.965587|6.913324|7.926237|13.740219|36.858105| |2.301691|2.499682|0.067885|2.212878|3.948622|2.656326|1.865253|1.881753|1.751916|2.245270|1.763238|1.597784|1.464447|1.457277|1.580077|1.751128|4.148386|3.532482|4.757738|7.400331|4.034750|3.212702|8.381388|7.099357|8.156148|13.829022|36.858105| |2.730416|3.011320|0.081171|2.592451|4.600685|3.048075|2.127185|2.131910|1.961687|2.490398|1.988101|1.783894|1.615175|1.598724|1.741427|1.958123|5.222553|4.656032|7.022182|11.276470|5.241866|4.024158|14.343347|8.028288|6.968052|7.992755|14.610513|53.358707| |2.094372|2.197593|0.060026|1.942178|3.440588|2.363313|1.681833|1.683863|1.594755|2.069613|1.574166|1.448270|1.331858|1.315745|1.408419|1.548012|3.516034|3.031683|3.830484|5.315685|3.059244|2.613096|4.947760|4.302165|4.816687|7.073375|10.914720|9.994107|448.794386| |17.591417|8.840611|0.174045|6.886336|11.248469|6.889216|4.360091|3.441825|2.952451|3.566210|3.985371|3.697645|2.976511|2.649376|2.751366|3.288581|9.777454|6.138542|4.532781|5.000898|3.846861|4.725935|2.947107|2.541944|2.177974|2.094348|2.327931|3.753563|17.015865|0.500000| |17.607841|8.709041|0.216420|5.572871|8.185489|6.298988|4.602986|3.721055|3.343759|4.097883|3.518803|3.235299|2.628491|2.361621|2.466252|2.945491|9.027377|6.885331|4.577418|4.984157|3.626217|4.539560|2.940786|2.491840|2.151427|2.100256|2.369143|3.835968|17.601648|0.299729|0.500000| |17.563882|8.768501|0.206405|7.369955|10.129408|8.852793|6.197729|4.318034|3.715183|4.426186|4.719137|4.459205|3.390161|2.905727|2.975468|3.620779|7.607402|4.798040|3.553796|4.191436|3.262846|4.165731|2.526491|2.230826|1.935928|1.859335|2.038823|3.224251|15.043746|0.301516|0.303340|0.500000| |4.539272|4.895920|0.148650|5.765945|7.962697|12.564556|17.622990|8.869715|7.024260|7.382644|7.523698|6.809763|4.831495|4.069960|4.206397|5.330705|4.932818|3.064969|2.504985|3.295888|2.684999|3.406972|2.067829|1.926976|1.694856|1.597341|1.689649|2.590407|12.366821|0.106536|0.110401|0.151698|0.500000| |6.602582|7.364342|0.258924|7.051451|8.753646|12.362117|17.675092|8.830680|7.027393|7.399392|5.726933|4.869545|3.636370|3.201392|3.411871|4.367686|6.533889|4.060977|3.098262|3.965580|3.175761|4.241574|2.414954|2.186868|1.898170|1.798863|1.937232|3.029333|14.137126|0.137436|0.161483|0.218555|0.305808|0.500000| |4.221264|5.725103|0.207304|5.811497|7.946517|9.410598|8.774833|17.580916|9.133092|8.291621|5.152054|3.927724|3.215628|3.136610|3.662617|4.845147|6.341751|3.871393|3.136158|4.404727|3.709531|5.107166|2.689609|2.508836|2.145980|1.980006|2.087519|3.254876|14.783780|0.098594|0.107899|0.117062|0.173490|0.209806|0.500000| |3.498747|4.302082|0.136174|5.015639|7.324906|9.496779|8.803601|17.592185|9.131364|8.285175|6.351678|4.774761|3.968456|3.945786|4.701861|6.259877|4.832326|2.973080|2.517786|3.521844|2.970848|3.788157|2.224625|2.128339|1.857968|1.715088|1.781700|2.719286|12.764489|0.085116|0.087854|0.102496|0.212644|0.173481|0.302457|0.500000| |4.247755|4.161652|0.108360|5.499204|9.032320|9.797281|6.052457|4.283632|3.570644|4.208456|8.934389|17.714402|8.902617|5.641737|4.956937|5.653760|4.467228|2.739050|2.328022|3.021944|2.482219|2.995701|1.919466|1.804526|1.596826|1.504562|1.583268|2.410114|11.627103|0.112199|0.098265|0.144097|0.199125|0.145284|0.103216|0.118644|0.500000| |2.786626|2.815199|0.074483|3.520827|6.347235|5.672310|3.686175|3.122989|2.729392|3.336159|5.647853|8.930188|17.720916|8.910088|5.648523|4.955967|3.312267|2.090235|1.867267|2.486576|2.042194|2.338807|1.627517|1.569886|1.411903|1.325746|1.371297|2.047346|10.101074|0.076469|0.067903|0.086812|0.116187|0.089685|0.077319|0.092774|0.214999|0.500000| |2.352603|2.511889|0.067139|3.135582|5.832533|4.906018|3.153152|2.940055|2.538181|3.091952|4.947695|5.644816|8.912228|17.720685|8.912221|5.644047|3.091434|1.943119|1.780682|2.447809|2.049445|2.298309|1.622257|1.602137|1.443781|1.337064|1.360704|2.015182|9.907989|0.064639|0.058063|0.069810|0.093471|0.075612|0.074823|0.092128|0.124049|0.214694|0.500000| |2.510304|2.864036|0.077207|3.656284|6.850902|5.661594|3.514678|3.523602|2.885393|3.414019|5.648856|4.957326|5.648771|8.911320|17.720394|8.930948|3.607756|2.210502|2.036775|2.892189|2.511818|2.839459|1.904234|1.909414|1.695492|1.539438|1.552531|2.311488|11.072937|0.068139|0.061749|0.072071|0.097308|0.082191|0.092777|0.116194|0.107596|0.124116|0.214731|0.500000| |3.423411|4.321901|0.117258|6.055994|10.673823|9.739990|5.375632|5.547080|3.945451|4.370811|8.935270|5.654332|4.956309|5.641790|8.904031|17.723978|5.279824|3.025896|2.682144|3.849267|3.506424|4.349285|2.424893|2.382974|2.045688|1.840176|1.881489|2.875259|13.177015|0.089865|0.081948|0.096267|0.132910|0.118686|0.152798|0.185901|0.124419|0.107586|0.124055|0.215035|0.500000| |5.703188|6.923846|0.203395|4.551756|7.071936|5.101864|3.702340|3.572164|3.203414|3.927621|2.963084|2.571680|2.187833|2.087491|2.281798|2.727731|12.251621|17.402779|8.868274|9.363683|5.835897|7.178219|4.849654|3.726814|3.049632|2.955772|3.472853|6.132416|24.232989|0.139056|0.177490|0.123920|0.086110|0.116880|0.116223|0.085594|0.072604|0.055665|0.051972|0.059348|0.081361|0.500000| |7.530361|7.151168|0.171959|4.707445|7.649214|5.034553|3.488016|3.126398|2.788423|3.439304|2.967075|2.657237|2.250546|2.106707|2.252449|2.659498|12.429923|17.636775|9.044478|7.713633|4.997567|5.756798|4.223537|3.300701|2.763861|2.719017|3.204805|5.547429|23.141577|0.205521|0.246537|0.147542|0.083458|0.110632|0.095905|0.076442|0.076733|0.057880|0.052495|0.057950|0.076866|0.301127|0.500000| |3.888187|4.179860|0.110093|3.281277|5.659225|3.717619|2.596482|2.508702|2.288581|2.878930|2.328690|2.086196|1.839834|1.779425|1.923656|2.210253|7.694175|8.933581|17.705933|12.501138|5.705774|5.047999|7.383545|4.786906|3.942032|4.060065|5.389191|11.212007|36.429590|0.108924|0.116268|0.088640|0.063509|0.078080|0.078257|0.063448|0.058576|0.047517|0.045173|0.050972|0.065406|0.218903|0.216463|0.500000| |4.351298|4.707088|0.113504|3.827118|6.991455|4.117909|2.729096|2.561470|2.264109|2.802838|2.601613|2.322643|2.042175|1.974133|2.138346|2.466067|9.486198|8.914108|17.486305|12.361135|6.909337|5.804947|6.642483|4.747800|3.776424|3.657026|4.420329|8.295993|29.204833|0.131607|0.120838|0.097150|0.066714|0.080543|0.079024|0.065686|0.064893|0.052482|0.049877|0.056387|0.072691|0.174170|0.222157|0.301613|0.500000| |3.269218|4.216914|0.112581|3.933985|7.131725|4.487551|2.954793|3.080145|2.619663|3.163277|2.914097|2.439270|2.182791|2.228044|2.573750|3.025835|7.715380|5.043452|5.690845|12.459675|17.638432|9.030977|7.211273|7.362046|4.857775|3.863160|3.932649|6.582600|23.630489|0.089342|0.085955|0.079443|0.070692|0.081379|0.101275|0.082138|0.064466|0.054455|0.056090|0.070461|0.097459|0.132541|0.110243|0.128120|0.140859|0.500000| |3.738582|4.695720|0.114270|4.433301|8.704250|4.719029|2.964401|2.896586|2.443660|2.950365|3.074416|2.610021|2.319816|2.332308|2.648203|3.105480|9.383993|5.733042|6.840738|12.308288|17.488563|8.886517|6.589816|6.013172|4.254649|3.576921|3.773504|6.432205|23.345381|0.108244|0.095551|0.088500|0.071465|0.082325|0.091631|0.076986|0.069594|0.058059|0.058500|0.071239|0.096546|0.132330|0.128615|0.140568|0.197657|0.300865|0.500000| |4.690859|7.279377|0.180017|7.647522|13.447627|7.671833|4.511743|4.489661|3.440411|3.936575|4.597911|3.527909|2.984699|2.999266|3.580853|4.655703|12.470318|5.760027|5.012500|7.728863|9.015343|17.633106|4.204192|3.890965|3.039576|2.663806|2.805059|4.591823|18.577824|0.124091|0.112885|0.113376|0.101620|0.119786|0.151093|0.117933|0.091404|0.071915|0.072375|0.093501|0.156167|0.145105|0.127848|0.110313|0.129845|0.218121|0.221615|0.500000| 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