Version2.2 2021-02-18T15:50:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](c1nnc2n1CC[NH+](CC2)Cc3ccccc3O)NC(=O)c4cccnc4 C12041229 RHF 6-31G(d) (6D,7F) C[C@@H](c1nnc2n1CC[NH+](CC2)Cc3ccccc3O)NC(=O)c4cccnc4 C01[X(C21H25N6O2)] 156 C1 485 O=C(c1cccnc1)N[C@H](c1nnc2n1CC[NH+](CC2)Cc1ccccc1O)C O=C(c1cccnc1)N[C@H](c1nnc2n1CC[NH+](CC2)Cc1ccccc1O)C C[C@H](NC(=O)c1cccnc1)c2nnc3CC[NH+](CCn23)Cc4ccccc4O InChIKey=IPJQEDUJNKVSNN-HNNXBMFYSA-O InChI=1S/C21H24N6O2/c1-15(23-21(29)16-6-4-9-22-13-16)20-25-24-19-8-10-26(11-12-27(19)20)14-17-5-2-3-7-18(17)28/h2-7,9,13,15,28H,8,10-12,14H2,1H3,(H,23,29)/p+1/t15-/m0/s1 InChI=1/C21H24N6O2/c1-15(23-21(29)16-6-4-9-22-13-16)20-25-24-19-8-10-26(11-12-27(19)20)14-17-5-2-3-7-18(17)28/h2-7,9,13,15,28H,8,10-12,14H2,1H3,(H,23,29)/p+1/t15-/m0/s1/fC21H25N6O2/h23,26H/q+1 C[C@@H](c1nnc2n1CC[NH+](CC2)Cc3ccccc3O)NC(=O)c4cccnc4 C01[X(C21H25N6O2)] 156 C01 485 O=C(c1cccnc1)N[C@H](c1nnc2n1CC[NH+](CC2)Cc1ccccc1O)C O=C([C]1[CH][CH][CH][N][CH]1)N[C@H]([C]1[N][N]=C2N1CC[NH](CC2)C[C]1[CH][CH][CH][CH][C]1O)C C[C@H](NC(=O)[C]1[CH][CH][CH][N][CH]1)[C]2[N]N=C3CC[NH](CCN23)C[C]4[CH][CH][CH][CH][C]4O InChIKey=RAMIHULKXBBWAD-HNNXBMFYSA-N InChI=1S/C21H25N6O2/c1-15(23-21(29)16-6-4-9-22-13-16)20-25-24-19-8-10-26(11-12-27(19)20)14-17-5-2-3-7-18(17)28/h2-7,9,13,15,26,28H,8,10-12,14H2,1H3,(H,23,29)/t15-/m0/s1 InChI=1/C21H25N6O2/c1-15(23-21(29)16-6-4-9-22-13-16)20-25-24-19-8-10-26(11-12-27(19)20)14-17-5-2-3-7-18(17)28/h2-7,9,13,15,26,28H,8,10-12,14H2,1H3,(H,23,29)/t15-/m0/s1/f/h23H 2607.7946515976 -1286.0043766 1-A 20795.1704 104 381 485 |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| -20.75092 -20.59769 -15.85253 -15.75520 -15.68256 -15.67584 -15.66334 -15.62402 -11.45896 -11.45160 -11.44812 -11.44600 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0.4711 0.2573 0.2277 0.3689 0.2010 0.4219 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6 6 1 6 7 7 6 7 6 6 7 1 6 6 6 6 6 6 6 6 6 8 7 6 8 6 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 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 2974.6409 36195.4966 37555.2636 1.00000 -0.00225 0.00085 0.00228 0.99949 -0.03199 -0.00078 0.03199 0.99949 1 0.02912 0.00239 0.00231 0.60671 0.04986 0.04806 17.32 28.42 39.63 56.34 67.49 67.83 91.91 128.84 142.86 146.80 189.95 228.06 255.57 291.85 307.35 320.91 373.22 384.19 409.90 425.45 448.45 465.38 498.20 515.21 553.31 563.73 605.18 631.82 648.02 677.50 680.95 723.49 725.07 740.08 748.14 803.92 847.02 855.17 874.03 880.17 958.92 973.92 1005.65 1069.40 1086.97 1111.38 1124.10 1146.66 1165.28 1193.26 1195.90 1203.51 1232.49 1244.41 1328.02 1342.56 1391.02 1403.91 1408.72 1416.30 1430.81 1480.85 1515.01 1534.63 1542.17 1567.95 1610.79 1613.00 1616.52 1623.82 1633.07 1643.27 1643.34 1650.63 1661.20 1690.99 1713.95 1721.75 1723.59 1733.29 1746.01 1777.79 1785.55 1797.27 1820.83 1866.57 1873.96 1901.46 1910.98 1914.74 1937.66 1970.42 1980.25 1992.89 2025.06 2033.62 2058.76 2072.84 2104.06 2121.63 2148.14 2158.56 2164.07 2167.89 2193.38 2232.02 2242.05 2260.31 2279.42 2290.34 2302.99 2312.69 2329.88 2344.88 2345.68 2352.61 2356.07 2363.85 2372.55 2378.17 2379.17 2394.81 2415.30 2464.84 2533.76 2564.01 2575.58 2584.34 2603.40 2616.07 2769.51 4612.17 4644.05 4646.01 4703.83 4713.95 4723.90 4727.31 4729.73 4752.21 4773.95 4779.26 4806.18 4812.79 4822.76 4843.84 4847.08 4847.23 4860.92 4883.30 4891.71 4905.64 4916.82 5285.39 5600.73 5878.78 0.487705 0.511512 0.512456 0.430506 -1285.516672 -1285.492865 -1285.491921 -1285.573871 2.748616D-04 MUNgauss RevisionA2.1 retrievium 18-Feb-2021 DUDE C[C@@H](c1nnc2n1CC[NH+](CC2)Cc3ccccc3O)NC(=O)c4cccnc4 C12041229 RHF 6-31G(d) (6D,10F) C1 393.203899 |X|Y|Z| 137.352507 36.466694 24.481350 49.680900 26 6 7 20 6 |36.858105| |12.410582|36.858105| |8.892011|17.615863|0.500000| |7.593095|12.646369|0.248354|36.858105| |5.678688|7.710362|0.162271|14.881767|53.358707| |4.336150|5.287925|0.125073|8.897109|19.067438|53.358707| |4.368251|5.259190|0.132271|8.850105|12.173591|20.319790|36.858105| |5.752077|7.451705|0.191775|13.907378|11.953000|11.929365|13.909534|53.358707| |5.239971|6.083774|0.182941|7.528519|7.260312|7.248311|7.507199|17.917997|36.858105| |3.697414|4.225450|0.127570|5.091113|5.670265|6.148477|6.345176|10.472868|12.506480|36.858105| |3.168577|3.418269|0.097983|4.143822|4.979240|5.728342|5.848079|8.031242|7.498056|12.691487|53.358707| |3.123184|3.235420|0.093093|3.754821|4.475024|4.968703|4.810689|6.920578|6.767379|9.368328|25.676735|0.500000| |3.245945|3.456202|0.093943|4.435778|5.649321|7.061789|7.520483|8.579799|6.425556|7.492422|17.173128|0.258781|36.858105| |3.353232|3.783554|0.100215|5.269862|7.236909|10.568728|12.713917|10.170336|6.064231|6.517433|10.226084|0.157990|12.501201|36.858105| |2.560615|2.777416|0.080221|3.256929|4.074393|4.670368|4.387253|5.764444|4.935140|7.706083|17.098791|0.262176|7.543431|5.744899|36.858105| |2.244604|2.358245|0.067103|2.708710|3.466867|3.953383|3.538891|4.574798|3.780327|5.013094|10.325672|0.206643|6.155068|4.577386|12.667251|36.858105| |2.002064|2.106689|0.059240|2.422343|3.192186|3.680706|3.178087|3.967210|3.106623|3.881570|7.177245|0.138332|5.030250|4.147191|7.543422|13.721172|36.858105| |1.796328|1.859039|0.052067|2.098651|2.782288|3.155915|2.648256|3.345731|2.604921|3.097814|5.423240|0.110306|3.918500|3.298547|5.015643|7.898104|13.757743|36.858105| |1.770437|1.802709|0.050657|2.002236|2.623637|2.921513|2.447431|3.173311|2.521551|2.945098|5.099925|0.109829|3.593621|2.946206|4.452244|6.861320|7.968261|13.759410|36.858105| |1.929668|1.950336|0.055237|2.151897|2.765954|3.047684|2.596601|3.453609|2.838727|3.348906|5.915880|0.135710|3.935419|3.082778|5.036674|7.889729|6.870847|7.908565|13.736352|36.858105| |2.188636|2.239628|0.063955|2.502357|3.164916|3.509708|3.086968|4.144799|3.520539|4.404263|8.428945|0.201338|5.056366|3.738356|7.607608|13.678595|7.962148|6.882528|7.981691|13.803000|36.858105| |2.414431|2.444643|0.070818|2.683130|3.299653|3.573294|3.175446|4.479082|4.038751|5.037783|9.160548|0.256278|4.987808|3.657989|6.962748|8.151607|5.278150|4.613342|5.209593|7.905232|13.974237|73.516695| |7.695852|13.210755|0.260097|7.982538|9.386272|6.351025|4.263478|7.073545|4.286057|3.341118|3.810550|0.073321|2.858347|3.204453|2.380322|2.053261|1.874979|1.670399|1.611629|1.718508|1.941953|3.699902|53.358707| |5.906769|7.844281|0.209205|5.255647|6.337997|4.813832|3.340112|5.412949|3.571958|2.914236|3.334752|0.064952|2.439020|2.665875|2.135839|1.858562|1.701817|1.528869|1.483318|1.581773|1.774117|3.390786|19.123678|36.858105| |5.768464|7.005799|0.220800|4.646679|5.350240|4.267879|3.089783|5.123545|3.610481|2.951087|3.335536|0.065805|2.377952|2.527515|2.139375|1.860986|1.688324|1.519796|1.486028|1.597816|1.795464|3.476448|11.614531|15.812802|73.516695| |4.201269|5.042248|0.132970|3.999793|5.278511|4.180129|2.828956|4.318454|2.844037|2.430719|2.861118|0.055666|2.113889|2.327197|1.877035|1.655979|1.539966|1.394584|1.348795|1.423063|1.577457|2.974277|10.661612|12.756089|14.350691|36.858105| |3.501747|3.897986|0.107014|3.160230|4.136189|3.424253|2.365735|3.584332|2.446383|2.132948|2.538456|0.049918|1.857528|2.005236|1.686164|1.503984|1.401923|1.280384|1.245674|1.314236|1.445710|2.729730|7.074221|7.693853|12.035471|13.698155|36.858105| |2.845342|3.112021|0.084741|2.666315|3.593830|3.054971|2.095783|3.091746|2.107907|1.877903|2.271824|0.044654|1.672122|1.808600|1.529062|1.376351|1.295491|1.189902|1.155589|1.210654|1.321635|2.473790|5.400759|5.090858|8.095792|7.987532|13.816241|36.858105| |2.682038|2.978908|0.079493|2.654901|3.700382|3.162058|2.127943|3.070770|2.053485|1.844229|2.249311|0.043897|1.674552|1.837375|1.520610|1.370293|1.299733|1.192990|1.151568|1.198538|1.306287|2.423600|5.212945|4.536461|6.866309|7.039941|8.027304|13.734210|36.858105| |2.930472|3.363409|0.087678|3.057716|4.384663|3.681790|2.421087|3.460666|2.254402|2.012962|2.448827|0.047373|1.841679|2.057794|1.646764|1.474592|1.400268|1.277722|1.226156|1.273724|1.394372|2.577752|6.133638|5.058347|7.161069|7.980752|6.874894|7.984721|14.430917|53.358707| |3.632977|4.379946|0.111923|3.840497|5.449580|4.356241|2.846174|4.163095|2.663560|2.321668|2.776370|0.053499|2.086565|2.347991|1.838349|1.627202|1.530923|1.386279|1.330193|1.390265|1.535439|2.857478|8.890210|7.486393|9.388159|13.718287|8.005711|7.044573|8.426874|19.661407|36.858105| |17.578677|8.798762|0.173867|6.889143|8.043699|6.085351|4.267250|7.033398|4.448373|3.293021|4.005169|0.080331|3.132595|3.283960|2.402486|2.141242|1.937403|1.750686|1.721219|1.857835|2.082877|4.018450|9.444103|5.224489|8.491427|4.028246|3.352226|2.792309|2.684668|4.033322|3.632814|0.500000| |17.524914|8.726767|0.211138|6.864489|6.899467|5.720514|4.508198|8.309036|6.130968|4.131754|4.849732|0.099978|3.609557|3.553822|2.796177|2.454416|2.153092|1.929110|1.918659|2.120795|2.425661|4.849038|7.589962|4.566490|8.303728|3.432297|2.960809|2.467118|2.334787|3.436473|3.038614|0.300692|0.500000| |17.611728|8.865590|0.216118|5.542886|6.049472|4.795699|3.538088|6.081387|4.314207|3.227079|3.778724|0.076805|2.781389|2.841214|2.305224|2.040682|1.827947|1.654948|1.640698|1.787706|2.008945|3.950509|9.531599|6.340861|12.013771|4.450044|3.853322|3.056439|2.790278|4.039472|3.651972|0.299870|0.301264|0.500000| |5.609585|6.851344|0.240442|7.109849|6.675321|6.182530|5.717286|12.603899|17.640575|9.044685|7.609612|0.146412|4.738773|4.644378|4.168753|3.268647|2.731440|2.330397|2.272783|2.550755|3.101030|6.371281|6.406277|4.046765|7.574009|3.114658|2.684176|2.272217|2.179336|3.230902|2.833072|0.124563|0.177190|0.133436|0.500000| |5.415116|5.463057|0.157367|6.260255|6.377587|6.354665|6.203782|12.357988|17.547459|8.815311|9.615114|0.203171|6.334851|5.352281|4.588509|3.746974|3.053343|2.613718|2.589264|2.969014|3.657822|7.703876|5.287402|3.284457|5.963782|2.639862|2.307723|1.996564|1.934806|2.862350|2.459061|0.128845|0.194749|0.123470|0.304140|0.500000| |3.422817|4.097881|0.123480|5.052333|5.844577|6.468555|6.554271|9.904794|8.832838|17.639761|12.327035|0.182589|6.525159|6.787098|7.321858|4.672619|3.819650|3.012626|2.784063|3.059156|3.911657|7.465094|4.593307|2.948063|5.226129|2.492700|2.171356|1.922070|1.905275|2.853483|2.416405|0.085755|0.101615|0.083685|0.206480|0.173655|0.500000| |3.403800|3.790155|0.118416|4.211578|4.729853|4.938923|4.693260|7.696980|8.902373|17.629574|12.501867|0.237118|5.583926|4.792328|7.085111|4.834811|3.680589|2.999424|2.920510|3.397319|4.492112|9.740853|4.155583|2.757614|5.097903|2.308351|2.062099|1.816212|1.765814|2.588978|2.176611|0.083256|0.106090|0.085290|0.229027|0.205130|0.302047|0.500000| |2.766495|2.897519|0.078850|3.576922|4.707351|5.810601|5.536544|6.350821|4.748634|5.589356|12.439725|0.215996|17.667790|8.805869|7.491262|7.357612|6.344772|4.825539|4.283377|4.549889|5.746027|9.093397|3.364467|2.147170|3.726256|1.895552|1.684473|1.532826|1.540076|2.293599|1.883290|0.075164|0.084484|0.067206|0.104705|0.132983|0.142194|0.127465|0.500000| |3.611353|3.672589|0.097920|4.661763|5.828399|6.995386|7.146224|8.840511|6.663579|6.510817|12.353026|0.239099|17.626513|8.823757|5.640734|5.003170|4.152480|3.459212|3.317750|3.701621|4.580694|8.481421|4.041654|2.512920|4.364461|2.157907|1.897249|1.699356|1.692911|2.527108|2.111573|0.097704|0.115176|0.084599|0.134796|0.207454|0.149508|0.141903|0.303301|0.500000| |3.058745|3.360345|0.087230|4.542861|6.709782|10.107870|9.146613|7.755004|4.637979|4.776478|7.570901|0.127608|8.963809|17.609848|4.671611|4.091713|3.944862|3.241546|2.868650|2.918720|3.399416|5.756982|4.007500|2.461146|4.107368|2.193828|1.898576|1.731930|1.775313|2.711751|2.246220|0.085763|0.088829|0.072585|0.104125|0.120167|0.136670|0.105194|0.223562|0.204704|0.500000| |2.996080|3.459736|0.094214|4.625084|6.350713|8.705678|8.902374|8.435136|5.362958|6.429045|9.597489|0.144312|8.796448|17.541307|6.299768|4.744675|4.405676|3.397401|2.952979|3.041391|3.701175|6.309132|4.106762|2.563859|4.336899|2.265640|1.960807|1.779062|1.813667|2.763194|2.299958|0.080534|0.086782|0.072148|0.120834|0.126668|0.212416|0.134320|0.203059|0.173373|0.305543|0.500000| |2.487243|2.758405|0.079020|3.298260|4.235404|4.980963|4.636461|5.771763|4.589511|6.816868|12.310595|0.182960|7.058788|6.373048|17.647244|8.859993|7.228383|4.743041|3.973941|4.175970|5.591234|8.902564|3.276417|2.150955|3.782390|1.908362|1.704295|1.553023|1.557767|2.312170|1.892757|0.065354|0.073893|0.062085|0.108967|0.114016|0.211168|0.164244|0.195873|0.142201|0.143674|0.222000|0.500000| |2.499943|2.722106|0.080518|3.090470|3.798916|4.202522|3.851407|5.341913|4.773870|7.622000|12.429870|0.222201|5.585214|4.602934|17.624823|8.888259|5.895902|4.324329|4.018477|4.653583|6.816390|12.469473|3.184463|2.134565|3.855228|1.871678|1.693679|1.532544|1.513818|2.216476|1.816306|0.064254|0.075711|0.063420|0.118247|0.121953|0.202177|0.231414|0.148058|0.127436|0.105702|0.140184|0.301664|0.500000| |1.984786|2.120237|0.059396|2.465957|3.300063|3.863533|3.305554|4.017999|3.053420|3.805813|6.730930|0.122728|4.915962|4.407754|6.978509|8.921557|17.705680|8.935940|5.661499|4.950012|5.653891|7.576594|2.594700|1.725397|3.019403|1.570464|1.423695|1.319776|1.332314|1.963476|1.574734|0.053539|0.058576|0.050235|0.074780|0.081390|0.108814|0.098016|0.168124|0.109970|0.118149|0.137000|0.221347|0.151975|0.500000| 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