Version2.2 2021-02-11T15:07:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 15-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cc(c1)NC(=O)N[C@@H]2CCCN(C2)c3ncccn3)c4ccc(=O)[nH]n4 C66679491 RHF 6-31G(d) (6D,7F) c1cc(cc(c1)NC(=O)N[C@@H]2CCCN(C2)c3ncccn3)c4ccc(=O)[nH]n4 C01[X(C20H21N7O2)] 144 C1 477 O=C(Nc1cccc(c1)c1ccc(=O)[nH]n1)N[C@@H]1CCCN(C1)c1ncccn1 O=C(Nc1cccc(c1)c1ccc(=O)[nH]n1)N[C@@H]1CCCN(C1)c1ncccn1 O=C(N[C@@H]1CCCN(C1)c2ncccn2)Nc3cccc(c3)C4=NNC(=O)C=C4 InChIKey=TUAZUQWAZVSKJA-MRXNPFEDSA-N InChI=1S/C20H21N7O2/c28-18-8-7-17(25-26-18)14-4-1-5-15(12-14)23-20(29)24-16-6-2-11-27(13-16)19-21-9-3-10-22-19/h1,3-5,7-10,12,16H,2,6,11,13H2,(H,26,28)(H2,23,24,29)/t16-/m1/s1 InChI=1/C20H21N7O2/c28-18-8-7-17(25-26-18)14-4-1-5-15(12-14)23-20(29)24-16-6-2-11-27(13-16)19-21-9-3-10-22-19/h1,3-5,7-10,12,16H,2,6,11,13H2,(H,26,28)(H2,23,24,29)/t16-/m1/s1/f/h23-24,26H c1cc(cc(c1)NC(=O)N[C@@H]2CCCN(C2)c3ncccn3)c4ccc(=O)[nH]n4 C01[X(C20H21N7O2)] 144 C01 477 O=C(Nc1cccc(c1)c1ccc(=O)[nH]n1)N[C@@H]1CCCN(C1)c1ncccn1 O=C(N[C]1[CH][CH][CH][C]([CH]1)c1ccc(=O)[nH]n1)N[C@@H]1CCC[N@@](C1)[C]1[N][CH][CH][CH][N]1 O=C(N[C]1[CH][CH][CH][C]([CH]1)C2=NNC(=O)C=C2)N[C@@H]3CCCN(C3)[C]4[N][CH][CH][CH][N]4 InChIKey=TUAZUQWAZVSKJA-MRXNPFEDSA-N InChI=1S/C20H21N7O2/c28-18-8-7-17(25-26-18)14-4-1-5-15(12-14)23-20(29)24-16-6-2-11-27(13-16)19-21-9-3-10-22-19/h1,3-5,7-10,12,16H,2,6,11,13H2,(H,26,28)(H2,23,24,29)/t16-/m1/s1 InChI=1/C20H21N7O2/c28-18-8-7-17(25-26-18)14-4-1-5-15(12-14)23-20(29)24-16-6-2-11-27(13-16)19-21-9-3-10-22-19/h1,3-5,7-10,12,16H,2,6,11,13H2,(H,26,28)(H2,23,24,29)/t16-/m1/s1/f/h23-24,26H 2514.0011350494 -1300.4913372 1-A 18616.3450 103 374 477 |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| -20.52242 -20.51804 -15.63758 -15.62566 -15.60599 -15.58740 -15.57699 -15.55160 -15.55058 -11.38475 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3345.4381 3360.1992 3364.2298 3367.9828 3369.5983 3379.4217 3386.1383 3398.4520 3416.5778 3419.1923 3478.6196 3854.9280 3876.2005 3879.5271 5.8245 5.7665 5.5723 4.8976 5.2535 7.0426 6.4585 4.4237 6.9379 4.3478 5.1149 6.1275 4.5326 5.0864 5.2312 3.0442 2.9466 2.4723 6.5021 1.6450 4.9053 3.6691 4.4491 2.8444 5.0597 5.1983 5.0114 4.1510 3.2741 2.7883 3.2546 1.4794 3.3805 2.8932 2.9707 2.8436 2.1645 8.3341 5.6979 4.7890 4.9550 7.6183 3.8165 1.5576 1.8780 5.6736 4.3644 5.9682 4.7817 5.1654 1.2090 7.0066 1.7063 9.6399 2.6995 1.3863 1.8387 2.9934 3.3743 1.4528 2.1563 1.4353 2.2303 5.3655 3.6628 3.4252 2.9967 1.3282 1.4671 1.3789 1.4772 2.7241 2.2563 2.4666 2.1594 2.1426 2.0350 2.7218 2.7589 2.7839 1.3209 2.6516 1.9590 1.6475 1.4406 1.8326 2.0565 2.4739 2.3477 1.5063 1.4507 1.2929 3.0489 3.5709 1.5441 1.3149 1.3541 1.3046 1.4636 1.4287 1.5527 1.5799 2.2582 1.6870 1.8945 3.0421 2.3775 1.0957 1.6236 1.6142 1.1928 1.7505 1.2445 1.6999 2.0845 5.6212 6.3380 4.9520 4.5984 5.5019 7.1813 7.6547 8.1976 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2321.93 2332.79 2346.66 2354.40 2371.05 2375.77 2376.59 2400.41 2449.12 2500.25 2543.63 2544.04 2578.45 2611.66 2616.13 2673.33 2812.25 2829.68 4511.13 4533.75 4556.47 4618.19 4671.66 4678.06 4753.44 4813.34 4834.58 4840.38 4845.78 4848.10 4862.23 4871.90 4889.61 4915.69 4919.46 5004.96 5546.38 5576.99 5581.77 0.435017 0.458144 0.459088 0.376490 -1300.056320 -1300.033193 -1300.032249 -1300.114847 2.770350D-04 MUNgauss RevisionA2.1 retrievium 11-Feb-2021 DUDE c1cc(cc(c1)NC(=O)N[C@@H]2CCCN(C2)c3ncccn3)c4ccc(=O)[nH]n4 C66679491 RHF 6-31G(d) (6D,10F) C1 391.175673 |X|Y|Z| 61.763245 26.006561 118.849734 57.579835 27 6 7 20 7 |36.858105| |13.762458|36.858105| |7.956610|13.719498|36.858105| |6.868344|7.894480|13.688184|36.858105| |7.916152|6.836147|7.917054|13.718572|36.858105| |13.813767|7.941825|6.888010|7.929936|13.666684|36.858105| |5.206028|4.547125|5.119963|7.724729|13.557533|7.996801|53.358707| |3.889920|3.664280|4.303417|6.267159|7.607448|5.144092|18.867640|36.858105| |3.606810|3.614766|4.497883|6.595383|6.512479|4.441005|11.394807|15.877026|73.516695| |3.206035|2.966558|3.311521|4.352506|5.222800|4.110136|11.344987|13.945858|15.021167|53.358707| |2.609089|2.488114|2.787657|3.500232|3.855810|3.158069|7.097686|7.746040|12.154257|17.836503|36.858105| |2.563262|2.498659|2.855222|3.589603|3.781063|3.048540|6.639569|7.398268|13.725593|12.659817|17.636519|0.500000| |2.292239|2.160988|2.350927|2.835386|3.148980|2.729089|5.533397|5.158976|8.099492|10.639456|12.479942|0.246904|36.858105| |1.961232|1.881769|2.047939|2.407274|2.577863|2.266123|4.277660|3.862815|6.551556|6.849168|7.597608|0.189956|12.466956|36.858105| |1.887664|1.823420|1.988267|2.321622|2.456311|2.162499|4.013353|3.587545|6.193125|6.109065|6.531894|0.159417|7.547744|12.484415|36.858105| |2.055356|2.007524|2.230501|2.645340|2.754353|2.362429|4.517937|4.208173|7.534267|6.937529|7.758148|0.193643|6.599957|7.782047|13.091994|53.358707| 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|1.837770|1.867288|2.099230|2.378901|2.316447|2.014443|3.464150|2.987275|5.780627|4.153598|3.570230|0.100680|3.039070|3.255285|4.045351|7.416471|4.701082|8.443153|9.648880|8.185219|13.778643|36.858105| |2.018619|2.028346|2.291163|2.666323|2.641216|2.258210|4.080800|3.653715|7.033483|5.219834|4.711952|0.130555|3.813429|4.043152|5.222575|11.241489|6.956969|14.310480|10.994030|7.092268|8.025053|14.492007|53.358707| |5.061806|7.629060|12.785399|7.660255|5.059766|4.476438|5.235133|3.536259|6.922281|3.840451|2.491543|0.072244|2.117134|1.893504|1.853748|2.839384|2.385715|2.018912|2.427753|1.710263|1.812949|2.069361|3.009196|36.858105| |4.337012|6.273466|7.425603|5.083389|3.875077|3.686447|4.203643|2.851200|5.449449|3.227517|2.131523|0.061109|1.845517|1.674815|1.657656|2.520048|2.083237|1.815489|2.209698|1.574922|1.678868|1.898370|2.710705|13.098233|36.858105| |3.336559|4.389189|5.042775|3.930887|3.118750|2.947760|3.555229|2.488802|4.814328|2.877686|1.946348|0.056239|1.699891|1.566990|1.556915|2.361497|1.916506|1.722400|2.117803|1.524975|1.633591|1.831168|2.574099|7.887975|14.288680|36.858105| |2.939044|3.709773|4.452242|3.741526|2.951623|2.704467|3.459299|2.498152|4.960661|2.892667|1.989443|0.058468|1.733974|1.612106|1.596295|2.428003|1.949826|1.780137|2.195255|1.585577|1.700699|1.900963|2.659785|6.830301|7.871999|13.032231|36.858105| |2.481471|3.012281|3.478963|3.052701|2.501736|2.312071|3.012442|2.203680|4.359425|2.603594|1.819526|0.053566|1.603237|1.509306|1.498879|2.267736|1.793314|1.677182|2.091068|1.523272|1.636469|1.808505|2.497944|4.777669|5.380783|8.032171|15.846817|73.516695| |3.209426|4.061676|5.279044|4.575541|3.440165|3.028725|4.009180|2.934531|5.998950|3.318897|2.271357|0.067748|1.951571|1.799504|1.765838|2.704797|2.192205|1.965619|2.400323|1.717204|1.833717|2.067181|2.934501|8.490767|7.173368|8.089237|13.941979|15.084735|53.358707| |2.854927|3.466276|4.385353|4.068770|3.159484|2.760611|3.805944|2.859969|5.933926|3.272243|2.279898|0.068974|1.964955|1.828966|1.788498|2.737379|2.191494|1.997056|2.451012|1.757269|1.873549|2.099829|2.969025|6.126990|5.217264|5.827082|9.401978|13.775211|26.026735|0.500000| |4.038829|5.344032|8.025453|6.667143|4.516816|3.825961|4.997284|3.574443|7.353398|3.883619|2.578623|0.076701|2.179954|1.967575|1.915950|2.947964|2.448773|2.105322|2.534934|1.788243|1.896619|2.162278|3.137127|14.950759|8.030326|6.874165|7.841960|9.670797|19.425927|0.268566|53.358707| |17.718876|8.920905|5.651585|4.949759|5.640805|8.961096|5.752353|3.277304|5.383318|3.838381|2.335154|0.063344|2.099039|1.810910|1.744369|2.552724|2.182583|1.747064|2.121645|1.464103|1.503624|1.681247|2.495974|4.114473|3.769497|2.998563|2.629927|4.021516|3.808203|0.069804|4.592519|0.500000| |8.937971|17.728136|8.867484|5.617487|4.933984|5.656213|4.926309|3.042774|5.397412|3.459907|2.185320|0.061135|1.927307|1.703170|1.656314|2.465491|2.075226|1.725843|2.099705|1.469970|1.533127|1.720621|2.512017|7.012525|6.863813|4.764563|3.830256|5.542223|5.420707|0.093475|6.707075|0.215676|0.500000| |4.959654|5.640048|8.922815|17.846650|8.921298|5.647618|9.527747|6.862335|15.229071|6.269913|3.835128|0.113075|3.007669|2.577865|2.495905|3.956443|3.540153|2.717366|3.133560|2.141129|2.248921|2.651051|4.069370|7.111211|4.751262|3.887403|3.908296|5.703408|6.812902|0.127386|9.943524|0.107640|0.123884|0.500000| |8.948865|5.651019|4.957810|5.637806|8.882963|17.691847|10.044296|4.821282|7.096711|5.636584|3.149260|0.082495|2.797697|2.297580|2.180553|3.187465|2.841996|2.108017|2.513159|1.695161|1.718201|1.940177|2.970864|3.572516|3.063971|2.532421|2.345874|3.635381|3.526913|0.066679|4.297404|0.216684|0.124480|0.124041|0.500000| |4.955661|4.094420|4.294644|5.757833|9.385316|7.720091|26.086499|9.414229|10.858403|10.873108|4.963508|0.123546|4.140955|3.139317|2.915076|4.324742|4.143747|2.724132|3.149390|2.063490|2.064461|2.368099|3.782040|3.301951|2.747862|2.348002|2.270158|3.556339|3.509667|0.068242|4.259605|0.117323|0.092784|0.143384|0.237434|0.500000| |3.215230|2.889418|3.118813|3.978796|4.981430|4.175051|10.681030|9.362070|10.896418|26.044175|9.089636|0.180996|7.214890|4.678135|4.250327|6.247933|6.656947|3.588433|4.023165|2.519717|2.447550|2.815533|4.733170|2.630642|2.250894|2.000724|1.983896|3.181962|3.048846|0.060856|3.545145|0.079876|0.069044|0.111783|0.122723|0.247631|0.500000| |2.287815|2.123588|2.270843|2.712867|3.079899|2.737232|5.422963|4.744963|7.165194|9.777603|8.860005|0.174181|17.463069|8.862342|6.781069|7.847206|6.771199|4.091523|4.796871|2.847990|2.599337|2.850539|4.803235|2.026289|1.784171|1.636578|1.650234|2.710858|2.501571|0.050952|2.794659|0.058753|0.052683|0.078189|0.079667|0.117549|0.217391|0.500000| |2.320115|2.178835|2.357765|2.831320|3.159823|2.761639|5.501509|4.980890|7.812336|9.643609|8.853216|0.215918|17.556051|8.784134|5.489746|6.708100|5.501240|3.675997|4.394912|2.659660|2.441486|2.657832|4.389359|2.116860|1.835841|1.690012|1.728690|2.840652|2.659569|0.054807|2.978951|0.059159|0.054013|0.082722|0.078945|0.115646|0.181190|0.302444|0.500000| |1.819967|1.737769|1.866338|2.159864|2.322032|2.085863|3.788461|3.279368|5.511014|5.657324|5.518069|0.139781|8.823932|17.538999|8.879925|7.672642|4.901226|4.226711|5.543371|3.192908|2.734449|2.821060|4.581919|1.728198|1.542271|1.447067|1.484090|2.480808|2.237088|0.046352|2.432006|0.047166|0.043992|0.063351|0.059317|0.078613|0.112182|0.215861|0.209516|0.500000| |1.919886|1.865122|2.048691|2.401377|2.518752|2.197340|4.104301|3.743332|6.632347|6.271469|6.809932|0.200444|8.852278|17.534918|8.900271|9.467361|5.728127|5.100650|6.436845|3.635645|3.124944|3.275964|5.443648|1.917671|1.689586|1.591378|1.655581|2.766022|2.531152|0.053032|2.751068|0.049081|0.047023|0.072386|0.061094|0.082011|0.114327|0.173798|0.214328|0.302462|0.500000| |1.869571|1.787798|1.925704|2.235035|2.399315|2.145616|3.923019|3.397159|5.691597|5.834193|5.709637|0.132283|6.768020|8.843937|17.450951|12.410803|6.945772|6.315947|7.843663|4.182087|3.511821|3.694928|6.320044|1.781958|1.605387|1.502184|1.524926|2.542557|2.277638|0.046716|2.475303|0.048316|0.045166|0.065699|0.060836|0.080745|0.119092|0.198850|0.138780|0.216275|0.174024|0.500000| |1.717587|1.672564|1.820150|2.093066|2.181424|1.938550|3.472832|3.039705|5.370019|4.928456|4.910791|0.129000|5.509024|8.842153|17.719534|12.516927|5.669271|7.484173|11.357631|5.387219|4.097681|4.050138|6.703678|1.720028|1.551163|1.470579|1.515157|2.549800|2.268381|0.047134|2.430844|0.044310|0.042559|0.062542|0.054070|0.069794|0.095394|0.139316|0.123288|0.211633|0.217102|0.302451|0.500000| |2.563491|2.518090|2.882273|3.583666|3.711364|3.014225|6.274919|6.335193|11.702791|9.491964|8.873782|0.218953|5.522325|4.925512|5.662529|12.497015|17.725559|7.468353|6.694215|4.046717|4.094836|5.383191|11.328744|2.643532|2.293940|2.106412|2.147306|3.490766|3.304828|0.067230|3.706339|0.063346|0.061752|0.112686|0.080988|0.115496|0.162264|0.139344|0.123933|0.108176|0.129070|0.142532|0.127845|0.500000| |2.429410|2.305572|2.528957|3.067190|3.374163|2.889476|5.864797|5.370078|8.513511|9.699064|8.844311|0.174614|6.767003|5.711053|6.929976|12.386543|17.430644|6.310565|6.280457|3.681685|3.511909|4.201045|7.909812|2.274854|2.011582|1.840727|1.845823|3.016357|2.788202|0.056302|3.115399|0.061327|0.056872|0.090810|0.081168|0.117831|0.197511|0.198570|0.139081|0.128056|0.131906|0.204451|0.142532|0.301514|0.500000| |1.453015|1.456077|1.592499|1.769288|1.762520|1.581900|2.641168|2.222836|4.137014|3.235903|2.836395|0.079635|2.734458|3.248761|4.112617|5.980270|3.376714|5.920764|12.769549|17.689354|8.887844|5.727600|6.892367|1.564894|1.450268|1.410869|1.467467|2.521409|2.150383|0.044988|2.225387|0.037637|0.037743|0.053289|0.043201|0.051839|0.062513|0.071685|0.067552|0.083154|0.092148|0.103891|0.135684|0.092339|0.087052|0.500000| |1.525492|1.553721|1.717268|1.890418|1.838847|1.641459|2.693079|2.245410|4.278462|3.128799|2.630108|0.074533|2.390837|2.631772|3.173062|5.069682|3.176462|5.078923|7.745863|8.827867|17.770608|8.824815|7.747289|1.717875|1.608752|1.579529|1.646617|2.840988|2.391803|0.049926|2.444697|0.039313|0.040415|0.057461|0.044181|0.051971|0.060084|0.062999|0.059721|0.066225|0.074490|0.082056|0.094000|0.093956|0.082065|0.210641|0.500000| |1.882581|1.933562|2.185713|2.453102|2.349117|2.043313|3.441119|2.917539|5.706393|3.929720|3.240830|0.091678|2.732636|2.834858|3.377026|5.981757|4.124309|5.921719|6.890400|5.727533|8.882710|17.691940|12.774297|2.181021|2.017594|1.955790|2.028307|3.432937|2.981130|0.061530|3.095158|0.047737|0.049645|0.076156|0.054179|0.064801|0.074214|0.071787|0.067486|0.069022|0.079239|0.087467|0.092408|0.135653|0.104602|0.124365|0.210507|0.500000| |4.701729|6.833743|6.878397|4.727895|3.816609|3.817458|4.114503|2.727381|5.072057|3.123528|2.047210|0.057881|1.785865|1.616068|1.604483|2.425885|2.011065|1.743279|2.125326|1.513590|1.609869|1.816054|2.594944|8.707211|17.747896|9.084415|5.590141|7.605816|6.956151|0.112052|7.806542|0.116290|0.227415|0.117667|0.088545|0.075961|0.061422|0.048456|0.049241|0.041526|0.044924|0.043525|0.041643|0.061136|0.054656|0.038787|0.042881|0.053540|0.500000| |2.972214|3.764814|4.070291|3.282184|2.715344|2.621929|3.151343|2.206770|4.213870|2.597804|1.769290|0.050802|1.561401|1.449008|1.446348|2.181081|1.755529|1.598942|1.980990|1.434578|1.538278|1.711186|2.384468|5.578035|8.988082|17.754559|8.776417|12.791069|7.802396|0.127214|6.745900|0.076220|0.116030|0.089613|0.063742|0.058663|0.050597|0.041979|0.043041|0.037367|0.040772|0.038933|0.038116|0.053289|0.047152|0.037041|0.041584|0.050852|0.214224|0.500000| 1298.778580 -8068.624965 3129.888433 -174.534761 -3814.492712 2514.001316 -1300.491396 2.001319 3D54400000000003 44505ABBEF6B9442 43D452EE857E3BF9 4235D238691BFFFB BC0A903520000000 445216D6A438C0B3