Version2.2 2021-02-11T02:50:12Z 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 CN1CC[NH+](CC1=O)Cc2ccc(cc2)c3[nH]c(=O)cc(n3)CCn4cccn4 C48156038 RHF 6-31G(d) (6D,7F) CN1CC[NH+](CC1=O)Cc2ccc(cc2)c3[nH]c(=O)cc(n3)CCn4cccn4 C01[X(C21H25N6O2)] 156 C1 485 O=C1C[NH+](CCN1C)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1 O=C1C[NH+](CCN1C)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1 CN1CC[NH+](CC1=O)Cc2ccc(cc2)C3=NC(=CC(=O)N3)CCn4cccn4 InChIKey=RPWLZBWBOGJYGC-UHFFFAOYSA-O InChI=1S/C21H24N6O2/c1-25-11-12-26(15-20(25)29)14-16-3-5-17(6-4-16)21-23-18(13-19(28)24-21)7-10-27-9-2-8-22-27/h2-6,8-9,13H,7,10-12,14-15H2,1H3,(H,23,24,28)/p+1 InChI=1/C21H24N6O2/c1-25-11-12-26(15-20(25)29)14-16-3-5-17(6-4-16)21-23-18(13-19(28)24-21)7-10-27-9-2-8-22-27/h2-6,8-9,13H,7,10-12,14-15H2,1H3,(H,23,24,28)/p+1/fC21H25N6O2/h24,26H/q+1 CN1CC[NH+](CC1=O)Cc2ccc(cc2)c3[nH]c(=O)cc(n3)CCn4cccn4 C01[X(C21H25N6O2)] 156 C01 485 O=C1C[NH+](CCN1C)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1 O=C1C[NH](CCN1C)C[C]1[CH][CH][C]([CH][CH]1)C1=NC(=[CH][C](=O)N1)CC[N]1[CH][CH][CH][N]1 CN1CC[NH](C[C]2[CH][CH][C]([CH][CH]2)C3=NC(=CC(=O)N3)CCN4[CH][CH][CH][N]4)CC1=O InChIKey=FCQWEUKMMSHHME-UHFFFAOYSA-N InChI=1S/C21H25N6O2/c1-25-11-12-26(15-20(25)29)14-16-3-5-17(6-4-16)21-23-18(13-19(28)24-21)7-10-27-9-2-8-22-27/h2-6,8-9,13,26H,7,10-12,14-15H2,1H3,(H,23,24,28) InChI=1/C21H25N6O2/c1-25-11-12-26(15-20(25)29)14-16-3-5-17(6-4-16)21-23-18(13-19(28)24-21)7-10-27-9-2-8-22-27/h2-6,8-9,13,26H,7,10-12,14-15H2,1H3,(H,23,24,28)/f/h24H 2544.8220579615 -1286.0103008 1-A 19607.8517 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| -20.66786 -20.60198 -15.87299 -15.74156 -15.71071 -15.69301 -15.64954 -15.63028 -11.50300 -11.46634 -11.46426 -11.45571 -11.44232 -11.43949 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0.3175 0.4545 0.3653 0.6893 0.8022 0.2241 0.3303 0.4452 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 7 6 6 7 1 6 6 8 6 6 6 6 6 6 6 6 7 1 6 8 6 6 7 6 6 7 6 6 6 7 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 14.00307 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 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 9178.9695 27995.5766 34273.1935 0.99999 0.00076 -0.00395 -0.00077 1.00000 -0.00072 0.00395 0.00072 0.99999 1 0.00944 0.00309 0.00253 0.19662 0.06447 0.05266 16.97 24.72 38.60 46.55 48.79 69.68 87.61 94.71 109.76 127.79 133.01 170.34 182.03 192.34 263.63 293.99 306.20 320.21 358.38 371.76 427.00 446.60 476.37 507.59 540.69 563.25 580.15 609.45 640.99 657.43 691.43 752.40 782.16 811.04 855.96 894.82 914.45 941.77 967.35 977.49 1003.52 1007.74 1028.60 1048.11 1056.13 1109.07 1136.56 1186.98 1209.61 1224.31 1232.51 1252.81 1278.35 1323.12 1375.65 1377.47 1396.41 1401.89 1417.53 1439.11 1447.01 1456.08 1479.04 1489.65 1515.32 1539.94 1545.79 1557.89 1576.85 1588.27 1603.57 1613.90 1616.33 1639.29 1651.42 1677.55 1705.07 1730.01 1735.34 1746.74 1754.60 1806.97 1813.22 1828.63 1857.21 1889.86 1901.67 1906.74 1912.66 1941.06 1957.20 1972.28 1984.99 2032.53 2044.79 2046.61 2079.48 2086.62 2105.65 2122.65 2136.02 2173.33 2189.09 2201.64 2212.66 2234.43 2243.37 2243.83 2260.14 2281.31 2287.76 2296.63 2323.84 2338.72 2343.39 2351.41 2354.56 2360.51 2366.63 2367.44 2378.27 2387.69 2424.91 2438.62 2495.65 2530.45 2561.81 2620.72 2655.35 2845.94 2868.03 4591.98 4644.74 4664.83 4686.36 4707.50 4716.29 4726.72 4731.92 4732.05 4739.16 4780.24 4799.05 4809.03 4813.84 4845.54 4856.12 4871.34 4883.38 4924.71 4932.01 4939.21 4955.04 4985.66 5294.51 5555.62 0.487249 0.511645 0.512589 0.427209 -1285.523051 -1285.498656 -1285.497712 -1285.583092 2.863659D-04 MUNgauss RevisionA2.1 retrievium 11-Feb-2021 DUDE CN1CC[NH+](CC1=O)Cc2ccc(cc2)c3[nH]c(=O)cc(n3)CCn4cccn4 C48156038 RHF 6-31G(d) (6D,10F) C1 393.203899 |X|Y|Z| 120.076723 65.208647 30.608775 62.115977 26 6 7 20 6 |36.858105| |13.038598|53.358707| |7.711892|17.923335|36.858105| |5.033185|10.536688|12.566271|36.858105| |4.438649|9.109700|7.760599|12.758945|53.358707| |4.360021|8.533255|7.372135|9.332174|25.677365|0.500000| |4.974501|10.471185|6.597012|7.812446|17.348135|0.259547|36.858105| |7.850516|19.224731|7.740323|6.700245|10.149843|0.186444|12.463173|36.858105| |6.862824|11.474609|5.329027|4.734261|7.189000|0.137859|8.238984|15.976018|73.516695| |3.297598|6.003045|4.979179|7.595144|17.078952|0.258802|7.583655|4.888489|7.025592|36.858105| |2.873166|4.973515|3.859033|4.970650|10.352860|0.203233|6.225862|4.214263|6.492243|12.652129|36.858105| |2.671058|4.474477|3.525922|4.245554|8.076684|0.185592|4.833548|3.648761|5.720034|7.597327|13.670560|36.858105| |2.340412|3.776484|2.876255|3.283075|5.827694|0.131000|3.873677|3.096203|5.078241|5.038846|7.912451|13.816158|36.858105| |2.195197|3.503745|2.588452|2.935916|5.134052|0.109379|3.670002|2.938835|4.968777|4.437773|6.834996|7.928611|13.669922|36.858105| |2.300940|3.724604|2.710306|3.145559|5.594117|0.112656|4.174796|3.206861|5.441353|5.024665|7.923657|6.886802|7.935590|13.730047|36.858105| |2.618672|4.400558|3.240219|3.969393|7.513423|0.142521|5.484727|3.846355|6.274009|7.567073|13.748041|7.943748|6.871196|7.912824|13.735469|36.858105| |1.923012|2.980754|2.181995|2.399859|3.997787|0.085314|2.916420|2.463568|4.266915|3.293818|4.452682|5.075624|7.685491|12.769205|7.553570|5.025967|36.858105| |1.753395|2.691134|1.959089|2.154365|3.506265|0.073022|2.596437|2.218277|3.884728|2.900995|3.745972|3.960561|5.218994|7.799102|6.497255|4.428378|14.087995|53.358707| |1.752959|2.703683|1.969448|2.192433|3.562553|0.072850|2.645793|2.235125|3.905581|3.008789|3.873358|3.899071|4.861066|7.259661|7.147712|4.804000|9.259327|26.003143|0.500000| |1.575957|2.377479|1.725706|1.866498|2.964029|0.061857|2.203721|1.936935|3.425462|2.394090|2.944847|3.118109|3.916115|5.061339|4.419534|3.348683|7.860903|18.537884|0.260670|36.858105| |1.471830|2.207639|1.599502|1.729410|2.708977|0.055888|2.024396|1.792124|3.182677|2.188181|2.625315|2.704613|3.244184|4.064315|3.818290|3.005615|5.456749|11.540891|0.218946|15.950330|73.516695| |1.551015|2.320047|1.686145|1.797424|2.838078|0.060214|2.098008|1.874417|3.318038|2.244134|2.727745|2.988844|3.793242|4.538479|3.760440|2.968914|7.040723|10.952256|0.162145|13.133417|14.246816|36.858105| |1.671130|2.510145|1.831510|1.945093|3.103430|0.067041|2.272140|2.026365|3.563724|2.433692|3.000522|3.429343|4.551288|5.211355|3.996455|3.169179|8.360055|9.730052|0.144603|7.858044|9.538744|14.180134|36.858105| |1.876460|2.869995|2.103445|2.263223|3.712526|0.081040|2.692400|2.340902|4.067906|2.950235|3.817936|4.556851|6.754333|8.004585|5.282796|4.009330|14.948728|11.220365|0.165072|6.745523|8.436454|7.960281|13.761356|53.358707| |1.609944|2.385661|1.744164|1.819899|2.856126|0.062400|2.080422|1.898972|3.344246|2.187565|2.611919|3.012538|3.807429|3.969631|3.168420|2.663395|5.286954|6.226824|0.102594|4.966724|6.945229|7.600894|12.664936|10.691287|36.858105| |1.709432|2.511466|1.810994|1.856208|2.916129|0.064233|2.160691|2.007631|3.578072|2.171158|2.561577|2.924284|3.581205|3.675610|3.023774|2.596358|4.534639|5.271829|0.089808|4.016650|5.849519|5.401689|7.571487|8.567234|12.415925|36.858105| |1.627667|2.358811|1.708906|1.728265|2.664249|0.058913|1.958564|1.854547|3.299756|1.958243|2.248179|2.560395|3.009106|2.971502|2.512093|2.233160|3.447953|4.113196|0.072647|3.126668|4.758224|3.977393|5.025708|6.041198|7.725041|13.202165|53.358707| |1.496205|2.142302|1.545620|1.552859|2.360687|0.051716|1.746709|1.674966|3.001780|1.727753|1.949559|2.172731|2.489141|2.486220|2.166847|1.948642|2.845409|3.531554|0.063541|2.740581|4.303408|3.408533|3.969269|4.722311|5.527210|7.587791|19.308304|36.858105| |1.451707|2.063877|1.499107|1.495673|2.247164|0.049390|1.647452|1.593444|2.840516|1.635187|1.818517|2.031339|2.282255|2.228906|1.956457|1.791708|2.478848|3.072631|0.056131|2.347146|3.733425|2.827446|3.255201|4.028933|4.317391|5.300981|11.895191|13.968076|36.858105| |1.550236|2.217190|1.625816|1.622954|2.445766|0.054366|1.769272|1.703638|3.005175|1.777877|1.982333|2.259376|2.544499|2.415980|2.086110|1.920518|2.650468|3.200041|0.058337|2.388322|3.751247|2.860707|3.412247|4.376050|4.562724|5.492619|12.352990|8.732233|13.514493|36.858105| |1.668543|2.417602|1.772858|1.785492|2.736374|0.061219|1.976617|1.876916|3.300186|2.001382|2.277132|2.643508|3.064184|2.894194|2.432469|2.205775|3.228472|3.781286|0.067727|2.791186|4.276381|3.417346|4.317021|5.581464|6.140189|7.943224|19.451635|8.594224|8.484272|14.611451|53.358707| |17.569291|12.341371|6.923587|4.528523|5.555340|0.117245|4.339422|6.201409|9.878528|3.081284|2.741067|2.627991|2.320282|2.148554|2.206922|2.471773|1.897708|2.339003|0.047339|1.552262|2.566885|1.543391|1.674902|2.553973|1.631904|1.743884|2.282741|1.541815|1.506616|1.617705|2.360697|0.500000| |17.705163|12.481541|5.649467|4.213233|5.403666|0.107695|4.748798|7.657610|14.483379|3.049004|2.735806|2.531969|2.261588|2.160401|2.280184|2.563927|1.909782|2.385024|0.048665|1.581202|2.632340|1.554461|1.667246|2.534215|1.604043|1.714866|2.216332|1.503573|1.451880|1.538065|2.251035|0.300235|0.500000| |17.596489|12.420089|6.980100|4.749828|5.379164|0.105381|4.251120|5.975170|9.420776|3.053741|2.624038|2.430209|2.132822|2.008127|2.111481|2.403543|1.768610|2.215654|0.045428|1.469822|2.456025|1.441981|1.543022|2.342008|1.486524|1.565108|2.035272|1.381957|1.345277|1.432684|2.086875|0.299622|0.300207|0.500000| |6.673423|12.357870|17.495220|8.866952|9.322249|0.211944|5.588471|6.292512|8.309667|4.619896|3.765564|3.635852|2.973845|2.611873|2.657349|3.104898|2.214862|2.674337|0.054291|1.736381|2.842358|1.716568|1.884821|2.952092|1.815209|1.893977|2.452657|1.622896|1.584173|1.734632|2.574908|0.195221|0.139691|0.162123|0.500000| |7.306625|12.544940|17.596778|9.007433|7.674835|0.147123|4.994576|5.825073|7.887132|4.131047|3.255126|2.997265|2.500350|2.275913|2.381541|2.804118|1.951101|2.414664|0.049685|1.578533|2.621107|1.542205|1.662297|2.565032|1.590348|1.644598|2.128079|1.426215|1.390361|1.501635|2.207988|0.181483|0.146794|0.218484|0.303494|0.500000| |4.140507|7.650251|8.859498|17.633423|12.332239|0.220189|5.651264|4.912409|6.684571|7.165633|4.748593|4.253140|3.258625|2.851040|2.987141|3.703089|2.342493|2.859177|0.059284|1.825769|3.007105|1.764361|1.912691|3.022863|1.797747|1.815059|2.313915|1.526380|1.478726|1.613587|2.410998|0.108621|0.097298|0.111566|0.218266|0.211963|0.500000| |4.713265|9.324435|8.799452|17.616710|12.434624|0.181880|7.251759|6.249924|8.207574|6.882400|4.552944|3.744782|2.982768|2.758839|3.037462|3.863077|2.274164|2.831741|0.059503|1.807686|3.007944|1.722733|1.839804|2.886321|1.710465|1.736618|2.195132|1.459078|1.401357|1.507302|2.247783|0.112986|0.113240|0.129421|0.173197|0.217002|0.300242|0.500000| |4.250516|7.963907|5.075613|5.671107|12.298528|0.229986|17.688949|8.963042|13.521265|6.794491|6.854176|5.400084|4.469216|4.325406|4.964832|6.384336|3.370178|4.008828|0.082651|2.463966|3.974235|2.345299|2.562436|4.207506|2.320459|2.431726|2.950924|1.914894|1.786483|1.917841|2.952032|0.107581|0.117076|0.100352|0.130225|0.111341|0.126669|0.144835|0.500000| |4.386331|8.515506|5.495774|6.848290|12.387731|0.182189|17.616378|8.963527|12.562373|7.202116|5.772745|4.286112|3.523265|3.471409|4.127950|5.563729|2.783701|3.465513|0.073446|2.163350|3.580334|2.026763|2.156215|3.436510|1.956213|2.009140|2.473437|1.633483|1.537409|1.637099|2.476331|0.104185|0.119118|0.109686|0.126249|0.125622|0.142590|0.208767|0.301544|0.500000| |3.071128|5.419815|4.793470|7.317985|12.411418|0.221530|5.604646|4.117919|5.989086|17.621764|8.866085|7.032738|4.701008|3.978240|4.243529|5.730974|3.047853|3.663054|0.077038|2.253452|3.670906|2.132908|2.317689|3.784821|2.109554|2.074009|2.577595|1.673763|1.598586|1.748918|2.665567|0.081229|0.077632|0.080475|0.127827|0.114236|0.230645|0.177842|0.140422|0.147302|0.500000| |3.179613|5.704171|4.569930|6.891354|12.362907|0.182059|7.089463|4.684277|6.885605|17.634021|8.805261|5.596698|4.178461|3.952517|4.719185|7.163638|3.025812|3.756961|0.081142|2.295506|3.792535|2.120763|2.254189|3.645751|2.017282|1.996904|2.453135|1.607093|1.518680|1.633818|2.483350|0.080680|0.082736|0.083474|0.112627|0.109777|0.174490|0.204716|0.169452|0.223456|0.301323|0.500000| |2.731814|4.560448|3.751714|4.483337|8.086328|0.199624|4.505037|3.558986|5.479356|7.022390|8.857054|17.678829|8.979155|5.648678|4.956778|5.637476|4.141508|4.526257|0.090210|2.732410|4.260652|2.682263|3.087902|5.372976|2.823338|2.759265|3.384586|2.117987|2.014053|2.269319|3.581051|0.075869|0.070607|0.069276|0.111365|0.088562|0.130908|0.105808|0.132499|0.109034|0.207237|0.141533|0.500000| |2.190875|3.460732|2.649976|2.939784|4.987732|0.114191|3.314779|2.773679|4.585461|4.104266|5.631780|8.921758|17.771320|8.933799|5.656472|4.955320|7.183569|6.614405|0.120555|3.862820|5.622275|3.965971|5.026697|10.276508|4.373739|4.019923|4.621638|2.741584|2.524767|2.880415|4.829919|0.061222|0.058717|0.055609|0.077548|0.064704|0.082258|0.073831|0.104005|0.083502|0.111084|0.096194|0.216156|0.500000| |2.141801|3.404158|2.437629|2.779183|4.753049|0.094381|3.682697|2.932201|5.109349|4.106411|5.657537|4.960996|5.632386|8.872518|17.735608|8.973716|6.910652|9.651563|0.240433|4.819805|7.642668|3.872493|3.898434|6.580142|3.050467|2.908774|3.276459|2.106808|1.888118|1.980950|3.115303|0.056814|0.059691|0.054930|0.065868|0.060334|0.072965|0.076052|0.119759|0.104253|0.097986|0.112552|0.107616|0.124055|0.500000| |2.640093|4.434421|3.207701|3.955486|7.165611|0.128157|5.597310|3.920695|6.467944|6.969752|8.888428|5.636839|4.950577|5.644200|8.945609|17.709748|4.097325|5.234294|0.118652|3.022634|4.975436|2.658538|2.767623|4.561590|2.356994|2.313790|2.740692|1.784541|1.646119|1.746990|2.694226|0.067965|0.072418|0.067986|0.083000|0.078122|0.100405|0.112274|0.171666|0.174997|0.145620|0.216638|0.123670|0.107556|0.218065|0.500000| |1.436618|2.127794|1.544784|1.634015|2.543424|0.053831|1.883521|1.706481|3.033806|1.992565|2.364809|2.564846|3.139969|3.615259|3.115842|2.548856|5.042947|7.761135|0.127368|8.812732|12.680072|17.772190|8.979842|7.682803|6.887401|5.017959|5.297286|3.484937|2.872260|2.826009|4.473506|0.039790|0.040072|0.037250|0.043691|0.039516|0.044628|0.043646|0.057893|0.050711|0.052937|0.052651|0.065109|0.091509|0.089622|0.064548|0.500000| |1.619742|2.405574|1.780674|1.861328|2.910283|0.064129|2.080234|1.895636|3.300742|2.236207|2.660232|3.149497|3.985194|3.924396|3.084117|2.643121|4.957288|5.657326|0.095529|4.290321|6.140673|5.903190|9.005932|9.860437|17.578009|8.912435|9.795177|5.093727|4.315255|4.915190|9.291573|0.045825|0.044469|0.041611|0.051881|0.045120|0.051570|0.048271|0.063912|0.054048|0.060702|0.056753|0.083684|0.133725|0.080583|0.064509|0.148529|0.500000| |1.477776|2.172406|1.587130|1.651586|2.557720|0.055382|1.868323|1.719765|3.040669|1.958635|2.297819|2.594361|3.174386|3.336654|2.769644|2.357614|4.329447|5.508755|0.093086|4.684980|6.862176|7.262684|8.918316|7.767803|17.585911|8.826798|9.400796|5.670729|4.382789|4.356450|7.319509|0.041565|0.040986|0.038125|0.045706|0.040518|0.045393|0.043415|0.057293|0.049234|0.052687|0.050722|0.068036|0.098752|0.075493|0.058924|0.216805|0.301738|0.500000| |1.664598|2.431731|1.734030|1.772483|2.775502|0.060448|2.092254|1.956486|3.532187|2.059726|2.413838|2.677882|3.218604|3.423797|2.918216|2.497343|4.233025|5.182997|0.088963|4.081022|6.053456|5.440478|6.742887|7.419825|8.795485|17.593694|12.621508|7.216418|4.849307|4.599297|7.956300|0.046934|0.046788|0.042375|0.049949|0.043875|0.047807|0.046445|0.065526|0.054492|0.054227|0.053241|0.069536|0.096466|0.079994|0.062716|0.145907|0.174107|0.214037|0.500000| |1.892047|2.802825|2.015170|2.062985|3.291723|0.073417|2.443825|2.258569|4.015575|2.428819|2.904033|3.370288|4.184091|4.207425|3.391063|2.913287|5.010972|5.480184|0.093669|3.917934|5.663590|4.923260|7.035868|9.647386|8.826519|17.637629|12.635530|5.861668|4.571142|5.033570|10.033794|0.053722|0.052660|0.047697|0.058832|0.050313|0.055750|0.053160|0.077530|0.062267|0.063947|0.061309|0.087827|0.131213|0.088661|0.071110|0.120699|0.210799|0.173566|0.301761|0.500000| 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