Version2.2 2021-02-19T03:47:35Z 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]1CCC[NH+](C1)CCCNC(=O)c2ccc(cc2)n3c(c(cn3)C(=O)OC)N C21652408 RHF 6-31G(d) (6D,7F) C[C@@H]1CCC[NH+](C1)CCCNC(=O)c2ccc(cc2)n3c(c(cn3)C(=O)OC)N C01[X(C21H30N5O3)] 171 C1 495 COC(=O)c1cnn(c1N)c1ccc(cc1)C(=O)NCCC[NH+]1CCC[C@H](C1)C COC(=O)c1cnn(c1N)c1ccc(cc1)C(=O)NCCC[NH+]1CCC[C@H](C1)C COC(=O)c1cnn(c1N)c2ccc(cc2)C(=O)NCCC[NH+]3CCC[C@@H](C)C3 InChIKey=QMUUYEKGORLKDN-OAHLLOKOSA-O InChI=1S/C21H29N5O3/c1-15-5-3-11-25(14-15)12-4-10-23-20(27)16-6-8-17(9-7-16)26-19(22)18(13-24-26)21(28)29-2/h6-9,13,15H,3-5,10-12,14,22H2,1-2H3,(H,23,27)/p+1/t15-/m1/s1 InChI=1/C21H29N5O3/c1-15-5-3-11-25(14-15)12-4-10-23-20(27)16-6-8-17(9-7-16)26-19(22)18(13-24-26)21(28)29-2/h6-9,13,15H,3-5,10-12,14,22H2,1-2H3,(H,23,27)/p+1/t15-/m1/s1/fC21H30N5O3/h23,25H/q+1 C[C@@H]1CCC[NH+](C1)CCCNC(=O)c2ccc(cc2)n3c(c(cn3)C(=O)OC)N C01[X(C21H30N5O3)] 171 C01 495 COC(=O)c1cnn(c1N)c1ccc(cc1)C(=O)NCCC[NH+]1CCC[C@H](C1)C COC(=O)[C]1[CH][N][N@@]([C]1N)[C]1[CH][CH][C]([CH][CH]1)C(=O)NCCC[NH]1CCC[C@H](C1)C COC(=O)[C]1[CH][N]N([C]2[CH][CH][C]([CH][CH]2)C(=O)NCCC[NH]3CCC[C@@H](C)C3)[C]1N InChIKey=OZSJKQWTYSWXBQ-OAHLLOKOSA-N InChI=1S/C21H30N5O3/c1-15-5-3-11-25(14-15)12-4-10-23-20(27)16-6-8-17(9-7-16)26-19(22)18(13-24-26)21(28)29-2/h6-9,13,15,25H,3-5,10-12,14,22H2,1-2H3,(H,23,27)/t15-/m1/s1 InChI=1/C21H30N5O3/c1-15-5-3-11-25(14-15)12-4-10-23-20(27)16-6-8-17(9-7-16)26-19(22)18(13-24-26)21(28)29-2/h6-9,13,15,25H,3-5,10-12,14,22H2,1-2H3,(H,23,27)/t15-/m1/s1/f/h23H 2549.2428356933 -1309.3764804 1-A 30244.6101 107 388 495 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.65125 -20.62196 -20.58858 -15.84513 -15.70925 -15.68546 -15.64281 -15.63910 -11.44543 -11.43536 -11.43472 -11.43333 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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 55 56 57 58 59 6 6 1 6 6 6 7 1 6 6 6 6 7 6 8 6 6 6 6 6 6 7 6 6 6 7 6 8 8 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 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 2832.5503 52808.9625 53296.9488 1.00000 -0.00150 0.00003 0.00149 0.99839 0.05678 -0.00011 -0.05678 0.99839 1 0.03058 0.00164 0.00163 0.63714 0.03417 0.03386 14.39 18.99 20.25 42.28 55.54 76.07 97.26 113.79 132.20 151.84 159.00 193.01 204.32 216.47 236.22 249.55 273.45 290.39 322.67 340.87 355.10 369.73 408.36 443.96 449.20 470.83 482.01 496.46 528.14 553.01 582.77 607.15 626.65 644.74 666.70 677.90 694.53 715.16 740.72 755.01 785.09 839.65 866.88 892.52 948.47 987.78 1020.36 1059.25 1107.25 1127.09 1148.05 1164.56 1192.48 1202.37 1246.54 1267.37 1284.10 1295.45 1302.71 1366.03 1374.02 1378.76 1400.37 1406.58 1426.82 1480.91 1492.03 1510.21 1517.19 1544.56 1555.52 1574.87 1582.35 1592.92 1595.22 1605.68 1618.05 1635.03 1649.69 1670.79 1672.02 1737.12 1746.39 1776.38 1780.51 1809.68 1822.45 1851.59 1857.08 1865.89 1875.65 1883.62 1901.14 1907.90 1931.98 1942.99 1997.61 2028.27 2036.72 2052.15 2069.60 2079.95 2098.80 2101.13 2109.11 2112.05 2130.83 2135.81 2187.93 2203.65 2215.22 2231.57 2247.64 2252.65 2256.53 2263.65 2272.33 2284.21 2293.24 2323.64 2344.96 2351.89 2355.63 2359.16 2361.62 2362.11 2362.32 2364.61 2370.54 2372.64 2379.14 2393.23 2413.23 2448.67 2462.94 2541.18 2553.43 2610.91 2638.29 2773.79 2799.79 4573.23 4613.30 4621.77 4626.16 4627.68 4649.65 4685.08 4689.48 4702.81 4710.62 4713.08 4717.20 4719.07 4726.11 4742.03 4771.84 4780.60 4798.03 4805.48 4829.75 4830.70 4855.15 4905.97 4915.92 4935.13 4967.87 5304.68 5423.39 5585.66 5596.37 0.547198 0.573882 0.574827 0.485412 -1308.829283 -1308.802598 -1308.801654 -1308.891069 2.998994D-04 MUNgauss RevisionA2.1 retrievium 19-Feb-2021 DUDE C[C@@H]1CCC[NH+](C1)CCCNC(=O)c2ccc(cc2)n3c(c(cn3)C(=O)OC)N C21652408 RHF 6-31G(d) (6D,10F) C1 400.234865 |X|Y|Z| 32.646973 28.572896 168.409755 53.957871 22 6 7 18 4 |36.858105| |12.450838|36.858105| |8.916920|17.481369|0.500000| |7.485518|12.437434|0.247126|36.858105| |4.890960|7.546281|0.190560|12.464414|36.858105| |4.382004|6.471205|0.159303|7.555020|12.514737|36.858105| |4.947314|7.582815|0.192582|6.488702|7.646409|12.636330|53.358707| |4.675766|7.137812|0.213095|5.950563|7.195277|9.311626|25.695672|0.500000| |7.619123|12.459740|0.248524|7.574516|6.529860|7.680581|17.230266|0.259287|36.858105| |3.812602|4.938398|0.128681|4.366295|4.952656|7.598410|17.208650|0.258830|7.627722|36.858105| |3.037427|3.819388|0.105793|3.555932|4.247577|5.997647|10.303401|0.207074|4.985631|12.495395|36.858105| |2.542687|3.012257|0.082426|2.831177|3.231973|4.253550|6.705315|0.131068|3.807519|7.560077|12.422107|36.858105| |2.186462|2.558461|0.071226|2.463576|2.841421|3.546841|5.227826|0.106672|3.052797|5.019924|7.747129|13.175187|53.358707| |2.058184|2.409706|0.066647|2.401742|2.827028|3.496875|4.789570|0.096702|2.800752|4.307751|6.103683|7.857035|18.975023|36.858105| |2.178188|2.579853|0.070275|2.636803|3.177275|4.048892|5.238291|0.102735|3.003872|4.639736|6.247747|7.066363|11.608679|15.812371|73.516695| |1.785112|2.050936|0.057205|2.054444|2.380853|2.801027|3.800702|0.077970|2.312138|3.238926|4.225187|5.048116|10.624628|12.768684|14.311415|36.858105| |1.654019|1.882450|0.052095|1.918586|2.215315|2.562385|3.373645|0.068376|2.090847|2.798185|3.433848|3.929313|7.079437|7.713213|11.980219|13.682571|36.858105| |1.483713|1.667718|0.046371|1.698260|1.933869|2.178633|2.880294|0.058816|1.824118|2.339967|2.789363|3.119950|5.376770|5.078918|8.071615|7.909639|13.823096|36.858105| |1.425069|1.594392|0.044731|1.605422|1.812457|2.020483|2.721879|0.056286|1.736673|2.203955|2.635818|2.940692|5.111306|4.460286|6.780440|6.851974|7.954093|13.693627|36.858105| |1.505006|1.691302|0.047799|1.680953|1.897974|2.128989|2.928210|0.061217|1.855300|2.397498|2.942372|3.325093|6.052574|5.015025|7.117599|7.904777|6.874140|7.909236|13.721325|36.858105| |1.684386|1.917501|0.054165|1.894907|2.163399|2.484899|3.453738|0.072269|2.139393|2.900441|3.735292|4.369214|8.896890|7.516402|9.407959|13.721743|7.951344|6.876097|7.949986|13.765717|36.858105| |1.291367|1.430052|0.040156|1.441605|1.609768|1.765152|2.375342|0.049150|1.540554|1.895600|2.208769|2.420685|4.015806|3.354456|5.314516|4.547874|5.186159|7.903538|13.521488|7.822604|5.157570|53.358707| |1.229483|1.356161|0.038311|1.363890|1.515298|1.640153|2.216189|0.046213|1.447791|1.747335|2.020785|2.173598|3.540304|2.865656|4.579335|3.685241|3.943487|5.238872|7.635684|6.192624|4.298857|19.254679|36.858105| |1.133954|1.240867|0.034940|1.250345|1.377671|1.481438|1.996511|0.041429|1.318681|1.566286|1.779045|1.907990|3.031501|2.431513|3.968866|3.003134|3.266107|4.213664|5.331579|4.392514|3.344049|11.859520|13.802431|36.858105| |1.135605|1.241248|0.034721|1.254565|1.381578|1.494980|2.005244|0.041258|1.325164|1.582798|1.788929|1.939969|3.073498|2.499298|4.115180|3.095067|3.514892|4.692752|5.536578|4.238984|3.310057|12.260619|8.625138|13.430336|36.858105| |1.220461|1.341967|0.037443|1.357498|1.505054|1.646820|2.204760|0.045216|1.443832|1.757449|2.008534|2.207351|3.564267|2.968215|4.838721|3.828172|4.553900|6.705542|7.964899|5.309548|4.032967|18.901219|8.472505|8.479626|14.806346|53.358707| |1.060452|1.154125|0.032587|1.161777|1.271922|1.353709|1.827687|0.038042|1.217270|1.420617|1.596910|1.691810|2.640966|2.081961|3.431931|2.484957|2.638325|3.214469|3.860835|3.434959|2.753538|7.221414|7.589717|13.111409|7.290651|7.083809|36.858105| |1.059707|1.153465|0.032723|1.158595|1.267652|1.341999|1.817698|0.038052|1.211664|1.405317|1.581144|1.660012|2.584643|2.017114|3.319020|2.382900|2.471917|2.931810|3.529460|3.295618|2.675365|6.182964|6.551371|8.133236|5.170122|5.666929|15.871050|73.516695| |0.997896|1.080303|0.030400|1.089158|1.185960|1.258954|1.696218|0.035148|1.137311|1.316116|1.463438|1.550493|2.388654|1.878488|3.131403|2.202399|2.358879|2.831404|3.243709|2.877031|2.383413|5.799405|5.263177|8.239114|6.565036|6.242507|14.435363|15.258934|73.516695| |0.938730|1.011713|0.028517|1.019208|1.104029|1.163584|1.569827|0.032583|1.059300|1.210270|1.335497|1.403565|2.137106|1.663418|2.789386|1.912020|2.019179|2.352716|2.645129|2.422599|2.061439|4.458018|3.937341|5.245831|4.409152|4.654591|8.144972|12.815406|23.860810|36.858105| |1.262502|1.396685|0.039769|1.398656|1.556594|1.675871|2.279267|0.048034|1.485413|1.786152|2.081421|2.207621|3.604380|2.861058|4.531422|3.618371|3.643551|4.467984|6.312406|6.234320|4.419614|10.813759|13.961540|7.689147|5.361513|7.292398|6.204284|11.642410|7.765384|3.566392|53.358707| |17.549754|8.766663|0.173452|6.767815|4.529804|4.212889|6.218059|0.114536|6.869125|3.679971|2.898857|2.480593|2.892414|2.013959|3.818377|1.745691|1.630378|1.461536|1.395751|1.464708|1.635596|1.723500|1.201052|1.111665|1.118970|1.638398|1.038210|1.837826|1.742471|0.921370|1.668427|0.500000| |17.560507|8.750959|0.213485|5.454912|4.057173|3.840522|6.241009|0.123414|6.938229|3.726142|2.986859|2.534476|2.957257|2.014543|3.735007|1.753006|1.613580|1.451993|1.404366|1.492081|1.669703|1.734372|1.215942|1.121468|1.120933|1.637198|1.050330|1.868533|1.756526|0.930475|1.703156|0.300999|0.500000| |17.585203|8.826833|0.214058|6.851163|4.520433|3.826787|5.567015|0.111199|5.527219|3.216358|2.678161|2.265378|2.709333|1.893235|3.554679|1.664425|1.552477|1.403577|1.351447|1.422199|1.578398|1.676782|1.178533|1.089970|1.088910|1.586059|1.023696|1.822531|1.714684|0.910250|1.649996|0.301947|0.302277|0.500000| |6.940981|8.842249|0.174078|17.515185|8.846518|6.769681|7.690858|0.135870|6.775123|4.129412|3.314067|2.726048|3.215700|2.320656|4.571192|1.986768|1.875453|1.660239|1.559080|1.619744|1.818919|1.909814|1.322168|1.217916|1.229358|1.811805|1.130442|1.996088|1.891830|0.995371|1.832073|0.205595|0.140863|0.173063|0.500000| |6.804511|8.845003|0.216128|17.581047|8.845582|5.510434|6.640126|0.132491|5.517528|3.543738|3.031539|2.472266|2.998426|2.161076|4.175888|1.885256|1.772907|1.587762|1.508688|1.574813|1.755887|1.858845|1.300537|1.196489|1.196539|1.752152|1.117932|1.987633|1.865978|0.986195|1.819835|0.166315|0.139899|0.203662|0.303591|0.500000| |4.054680|5.490370|0.139949|8.791890|17.578191|8.984180|7.597371|0.145662|4.898927|4.123767|3.700784|2.941770|3.611810|2.716076|5.511032|2.321736|2.204850|1.932619|1.795090|1.854808|2.093048|2.179195|1.505147|1.373702|1.382076|2.048001|1.268438|2.242355|2.108075|1.103878|2.093879|0.108572|0.094589|0.107862|0.215251|0.209664|0.500000| |4.475097|6.726486|0.199938|8.807743|17.516820|8.872836|9.332304|0.210226|5.682717|4.595856|4.213086|3.165928|3.876290|2.819308|5.516182|2.403318|2.215575|1.946238|1.843322|1.945561|2.215901|2.230034|1.553346|1.405984|1.398717|2.067939|1.301883|2.319453|2.148711|1.126932|2.192888|0.110361|0.107060|0.118629|0.173331|0.215251|0.304148|0.500000| |4.249022|5.760133|0.133735|6.815266|8.789758|17.609200|12.442175|0.182163|7.080949|7.012293|5.274860|4.083448|4.582373|3.355571|7.027933|2.693185|2.507901|2.131251|1.957127|2.039001|2.363581|2.335149|1.585067|1.441442|1.466880|2.202266|1.315289|2.305799|2.186533|1.136028|2.182213|0.120429|0.102875|0.102077|0.199329|0.139386|0.213948|0.173182|0.500000| |3.542822|4.855878|0.128242|5.489884|8.778829|17.666397|12.315575|0.222093|5.604700|7.139522|6.821603|4.707483|5.516502|4.140663|8.851928|3.240017|2.945760|2.458145|2.256658|2.378179|2.813939|2.648806|1.796703|1.609106|1.623775|2.452848|1.460221|2.570426|2.401864|1.242175|2.500365|0.094571|0.089034|0.088503|0.139016|0.123224|0.213143|0.214322|0.301748|0.500000| |6.911904|8.783341|0.215850|5.501197|4.896733|5.611958|12.384329|0.224197|17.621472|7.198205|4.865313|3.833421|4.151516|2.720188|5.044514|2.262095|2.024992|1.777073|1.710158|1.843876|2.126443|2.068939|1.433372|1.305345|1.308045|1.935451|1.207369|2.140704|2.004253|1.051507|2.008193|0.168611|0.206882|0.141429|0.138898|0.123400|0.107838|0.127539|0.144924|0.126539|0.500000| |6.891533|8.757239|0.173697|6.790212|5.766075|7.045039|12.422856|0.182126|17.592894|7.041590|4.555617|3.691406|4.003474|2.732424|5.282458|2.254612|2.064818|1.799068|1.698546|1.797515|2.063854|2.054463|1.411279|1.291798|1.307135|1.941285|1.190423|2.096864|1.985727|1.039413|1.954404|0.203826|0.170753|0.140494|0.198219|0.138982|0.129324|0.132347|0.215040|0.144510|0.301289|0.500000| |3.900508|4.786278|0.126053|3.958180|4.165067|5.618644|12.387530|0.213238|7.550519|17.616529|8.808394|6.735915|6.187728|3.765017|6.877539|2.939123|2.538451|2.162277|2.067623|2.264434|2.709870|2.443693|1.665654|1.499607|1.511792|2.271027|1.367055|2.408936|2.256252|1.171216|2.322439|0.104117|0.110825|0.090099|0.104462|0.091240|0.097138|0.109561|0.148562|0.143219|0.237549|0.192247|0.500000| |3.613872|4.497270|0.112169|4.205726|4.705529|7.341645|12.415379|0.182885|6.673732|17.619048|8.772494|6.959384|6.419119|4.253347|8.532149|3.190554|2.829148|2.351386|2.177444|2.326493|2.788897|2.553155|1.714925|1.547190|1.579265|2.394797|1.399096|2.444965|2.316564|1.196140|2.357280|0.101128|0.096379|0.084972|0.116809|0.094525|0.113738|0.115532|0.223868|0.190047|0.166162|0.200355|0.301897|0.500000| |2.896921|3.680621|0.101826|3.634419|4.622030|6.672129|9.494698|0.191667|4.538051|8.832380|17.653221|8.975178|9.992992|6.898952|14.015114|4.630959|3.810397|3.028187|2.801512|3.078861|3.917363|3.166131|2.115916|1.854363|1.867570|2.869591|1.656876|2.911687|2.693220|1.378057|2.960243|0.077094|0.077363|0.072160|0.093955|0.086474|0.114930|0.127867|0.158217|0.246664|0.116878|0.116706|0.173267|0.207639|0.500000| |3.011196|3.775094|0.109502|3.415538|4.012771|5.183196|9.238828|0.215852|4.733903|8.842197|17.527085|8.839571|9.360768|5.287360|8.972283|3.963745|3.185539|2.658610|2.582877|2.944732|3.717877|2.968075|2.025232|1.774915|1.761765|2.669850|1.604112|2.848270|2.600657|1.340274|2.886939|0.077957|0.083655|0.074463|0.086222|0.082600|0.096020|0.116264|0.122501|0.158704|0.134259|0.114676|0.214563|0.172819|0.301617|0.500000| |2.510462|2.905803|0.079973|2.653472|2.923740|3.706393|6.095268|0.120865|3.684419|6.697670|8.803970|17.588923|12.614630|5.794691|9.073524|4.265264|3.387919|2.802022|2.712106|3.098558|3.957253|3.095510|2.065849|1.825314|1.848031|2.833310|1.630834|2.853634|2.663843|1.362834|2.867671|0.067888|0.070946|0.061931|0.070992|0.064868|0.073428|0.079992|0.099342|0.108794|0.107763|0.098935|0.193979|0.166813|0.175106|0.216663|0.500000| 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