Version2.1 2020-08-24T10:26:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Aug-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)Nc2nnc(o2)c3coc(n3)[C@H](Cc4ccc(cc4)O)[NH3+] C44163254 RHF 6-31G(d) (6D,7F) c1ccc(cc1)Nc2nnc(o2)c3coc(n3)[C@H](Cc4ccc(cc4)O)[NH3+] C01[X(C19H18N5O3)] 129 C1 441 Oc1ccc(cc1)C[C@@H](c1occ(n1)c1nnc(o1)Nc1ccccc1)[NH3+] Oc1ccc(cc1)C[C@@H](c1occ(n1)c1nnc(o1)Nc1ccccc1)[NH3+] [NH3+][C@@H](Cc1ccc(O)cc1)c2occ(n2)c3oc(Nc4ccccc4)nn3 InChIKey=NFKAQZWHLQQCMA-HNNXBMFYSA-O InChI=1S/C19H17N5O3/c20-15(10-12-6-8-14(25)9-7-12)17-22-16(11-26-17)18-23-24-19(27-18)21-13-4-2-1-3-5-13/h1-9,11,15,25H,10,20H2,(H,21,24)/p+1/t15-/m0/s1 InChI=1/C19H17N5O3/c20-15(10-12-6-8-14(25)9-7-12)17-22-16(11-26-17)18-23-24-19(27-18)21-13-4-2-1-3-5-13/h1-9,11,15,25H,10,20H2,(H,21,24)/p+1/t15-/m0/s1/fC19H18N5O3/h20-21H/q+1 c1ccc(cc1)Nc2nnc(o2)c3coc(n3)[C@H](Cc4ccc(cc4)O)[NH3+] C01[X(C19H18N5O3)] 129 C01 441 Oc1ccc(cc1)C[C@@H](c1occ(n1)c1nnc(o1)Nc1ccccc1)[NH3+] [NH3][C@H](C1=[N][C](=CO1)C1=N[N][C](O1)N[C]1[CH][CH][CH][CH][CH]1)C[C]1[CH][CH][C]([CH][CH]1)O [NH3][C@@H](C[C]1[CH][CH][C](O)[CH][CH]1)c2occ(n2)C3=N[N][C](N[C]4[CH][CH][CH][CH][CH]4)O3 InChIKey=HILPKVULUCJHSP-HNNXBMFYSA-N InChI=1S/C19H18N5O3/c20-15(10-12-6-8-14(25)9-7-12)17-22-16(11-26-17)18-23-24-19(27-18)21-13-4-2-1-3-5-13/h1-9,11,15,25H,10H2,20H3,(H,21,24)/t15-/m0/s1 InChI=1/C19H18N5O3/c20-15(10-12-6-8-14(25)9-7-12)17-22-16(11-26-17)18-23-24-19(27-18)21-13-4-2-1-3-5-13/h1-9,11,15,25H,10H2,20H3,(H,21,24)/t15-/m0/s1/f/h21H 2154.3267000241 -1226.5544489 1-A 22743.3317 95 346 441 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.79867 -20.75030 -20.70100 -15.87986 -15.71835 -15.69142 -15.68703 -15.65497 -11.48754 -11.48352 -11.46674 -11.43725 -11.43225 -11.42250 -11.41164 -11.39759 -11.37008 -11.36874 -11.36783 -11.35174 -11.35156 -11.34641 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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 1640.3440 40867.0271 41862.5853 1.00000 0.00028 0.00108 -0.00027 1.00000 -0.00151 -0.00108 0.00151 1.00000 1 0.05280 0.00212 0.00207 1.10022 0.04416 0.04311 15.12 24.34 29.25 49.24 57.74 79.83 86.97 93.86 144.78 176.67 200.81 239.42 289.99 306.20 344.72 391.00 437.31 465.30 484.32 526.21 526.52 537.84 582.19 616.26 651.93 661.12 665.39 668.31 688.81 730.09 780.90 809.05 847.92 872.57 971.92 999.04 1010.63 1024.58 1093.44 1104.35 1111.27 1136.42 1189.60 1206.32 1223.75 1238.85 1247.23 1293.95 1331.05 1343.92 1346.81 1349.97 1354.98 1370.73 1437.29 1478.45 1482.33 1526.65 1548.00 1564.37 1566.12 1578.92 1584.22 1591.96 1594.02 1598.81 1627.27 1636.22 1650.30 1714.90 1719.54 1737.14 1744.62 1750.57 1786.90 1806.09 1816.55 1870.50 1886.41 1894.78 1907.40 1938.45 1959.62 1967.98 2015.36 2036.19 2049.92 2062.08 2134.38 2145.43 2157.52 2193.64 2206.55 2216.43 2309.42 2337.14 2343.07 2396.32 2406.66 2441.69 2500.31 2512.17 2562.82 2576.96 2604.56 2606.40 2615.04 2623.14 2625.88 2659.66 2736.08 4657.97 4723.61 4798.16 4813.45 4816.10 4823.68 4849.60 4853.90 4864.87 4887.07 4900.05 4954.16 5054.97 5175.73 5318.91 5368.18 5578.10 5903.38 0.385423 0.407022 0.407967 0.329206 -1226.169026 -1226.147427 -1226.146482 -1226.225242 2.641623D-04 MUNgauss RevisionA2.0 retrievium 24-Aug-2020 DUDE c1ccc(cc1)Nc2nnc(o2)c3coc(n3)[C@H](Cc4ccc(cc4)O)[NH3+] C44163254 RHF 6-31G(d) (6D,10F) C1 364.140965 |X|Y|Z| 29.249465 17.358376 146.922667 42.095785 25 6 7 8 19 4 2 |36.858105| |13.776286|36.858105| |7.889379|13.732070|36.858105| |6.856346|7.969634|13.735360|36.858105| |7.936100|6.909513|7.915509|13.700004|36.858105| |13.743233|7.978494|6.854786|7.932134|13.792768|36.858105| |4.545425|5.132371|7.730081|13.468680|7.979293|5.197456|53.358707| |3.684421|4.334665|6.321707|7.672575|5.182873|3.911003|19.347600|36.858105| |3.519101|4.364969|6.298964|6.186262|4.292326|3.505417|10.843748|14.886066|53.358707| |2.804889|3.324061|4.327707|4.348136|3.344903|2.814790|7.514286|8.977848|18.803256|53.358707| |2.634488|3.003846|3.841431|4.160260|3.318080|2.734939|7.720777|9.086749|12.225423|20.617315|36.858105| |2.977127|3.335632|4.390614|5.238117|4.112322|3.209448|11.416484|14.198578|11.894317|11.941481|14.078314|73.516695| |2.202960|2.445546|2.974264|3.202315|2.710384|2.293904|5.579333|5.473629|7.297676|10.587474|13.117063|14.054955|36.858105| |2.037608|2.205952|2.626602|2.894727|2.545213|2.157904|4.995289|4.491722|5.610098|7.023240|7.543766|11.473473|14.231193|36.858105| |1.788402|1.927734|2.242509|2.412504|2.156425|1.873078|3.976752|3.461695|4.533195|5.626464|5.288183|7.950517|8.756093|14.019090|73.516695| |1.778317|1.943851|2.261153|2.370478|2.088403|1.831998|3.845975|3.426612|4.739282|6.192957|5.471576|7.533755|9.094188|8.952802|25.410337|36.858105| |1.973008|2.195476|2.603267|2.701264|2.316930|2.017029|4.442438|4.165003|6.005855|8.683416|7.673527|9.180555|13.722796|8.601375|15.458774|15.084066|53.358707| |1.573473|1.710125|1.947990|2.011732|1.799406|1.608038|3.161364|2.726550|3.824884|4.769364|3.893777|5.671407|5.346996|5.370568|13.949556|12.765573|10.528912|36.858105| |1.571670|1.721500|1.955619|1.987679|1.766751|1.589698|3.086519|2.675913|3.860085|4.855331|3.777602|5.411998|4.891391|4.522027|10.274807|9.111769|10.080295|17.659198|0.500000| |1.461727|1.572709|1.772157|1.837473|1.667499|1.499065|2.858860|2.406665|3.323703|3.988439|3.244618|4.954377|4.220223|4.483163|11.185223|7.458442|7.207547|12.390807|0.243330|36.858105| |1.318826|1.413186|1.570841|1.613621|1.477583|1.344929|2.463400|2.039642|2.836286|3.322354|2.620581|4.084125|3.213254|3.341444|7.648139|4.900600|5.308946|7.507043|0.188681|12.576069|36.858105| |1.231369|1.308586|1.444546|1.490823|1.379920|1.260608|2.264073|1.846470|2.537209|2.913785|2.307191|3.685696|2.780968|2.971878|6.686522|3.972124|4.377093|5.428553|0.133724|7.518809|13.656324|36.858105| |1.137064|1.205290|1.318919|1.352732|1.258606|1.159333|2.030123|1.640706|2.264380|2.565331|1.998191|3.222051|2.338641|2.455048|5.281190|3.140586|3.630450|4.061570|0.106914|4.999537|7.867746|13.796500|36.858105| |1.114348|1.185368|1.292548|1.313856|1.219234|1.128705|1.957532|1.584249|2.211392|2.503092|1.917027|3.073255|2.208338|2.257935|4.747250|2.906281|3.465239|3.738479|0.104488|4.417311|6.808827|7.950439|13.706460|36.858105| |1.176747|1.260163|1.379141|1.393974|1.283599|1.186796|2.079463|1.698983|2.397961|2.744234|2.082585|3.288248|2.402959|2.403671|5.047943|3.210765|3.869404|4.243362|0.125084|5.003244|7.880894|6.894709|7.925203|13.704270|36.858105| |1.282006|1.379336|1.524388|1.546375|1.412984|1.296032|2.332944|1.930423|2.728554|3.182851|2.439391|3.785587|2.890736|2.883029|6.234528|4.116738|4.813649|5.884564|0.175414|7.528339|13.690029|7.977936|6.881886|7.937265|13.781472|36.858105| |1.035902|1.098160|1.188970|1.205084|1.124319|1.047192|1.780598|1.428885|1.993822|2.228941|1.694540|2.744909|1.916747|1.953466|4.012278|2.422730|2.954550|2.980263|0.083840|3.372089|4.607282|5.298771|8.179575|14.237285|7.942452|5.228632|73.516695| |1.484351|1.601346|1.807773|1.870306|1.691463|1.519754|2.912497|2.464011|3.420557|4.133612|3.351460|5.068929|4.377032|4.595563|11.390561|7.810469|7.588506|12.531969|0.253547|7.662762|6.516798|5.652059|4.321725|3.821419|4.051840|5.089133|5.488794|53.358707| |1.481391|1.586542|1.791072|1.875278|1.708856|1.529332|2.937315|2.459986|3.342475|3.977253|3.304813|5.132485|4.345831|4.907765|12.660706|7.243385|6.950432|9.030148|0.180022|6.846849|5.688569|5.427983|4.119686|3.503413|3.564715|4.320578|5.126524|25.638057|0.500000| |1.379907|1.483270|1.657921|1.705578|1.553863|1.408212|2.620828|2.187990|3.046638|3.611351|2.867776|4.416416|3.585945|3.733348|8.753981|5.738375|6.034971|9.114792|0.216996|7.335535|7.742869|7.052737|5.370307|4.658847|4.838177|5.966124|6.488774|25.554354|0.323606|0.500000| |1.523223|1.650981|1.866445|1.919533|1.726935|1.553095|2.981824|2.536424|3.560457|4.323935|3.449709|5.166841|4.402442|4.420957|10.086769|7.031019|7.650623|9.005509|0.225994|5.641323|5.014533|4.452762|3.669340|3.371893|3.591459|4.317530|5.007840|25.643505|0.323774|0.321452|0.500000| |17.732014|8.908472|5.624499|4.944493|5.644555|8.899645|4.924610|3.057548|4.044944|3.329156|2.301295|4.533833|1.963438|1.828074|2.889650|1.620026|2.426792|1.449610|0.040312|1.353563|1.230842|1.153250|1.070560|1.051769|1.108588|1.200984|1.745574|1.869341|0.038038|0.035664|0.039126|0.500000| |8.928765|17.721822|8.966437|5.670862|4.971311|5.661875|5.657931|3.762861|5.425841|4.261476|2.776836|5.288939|2.292204|2.056618|3.239872|1.859071|2.858929|1.653715|0.046628|1.520573|1.376092|1.272485|1.177511|1.164469|1.241097|1.353416|1.923078|2.108954|0.042387|0.040052|0.044480|0.214737|0.500000| |5.633854|8.912859|17.801145|8.897781|5.635144|4.949068|9.530544|6.905796|11.106015|7.091233|4.306180|8.287580|3.244402|2.776283|4.221082|2.440906|3.907414|2.095239|0.059028|1.885043|1.666175|1.519188|1.384622|1.362562|1.463978|1.625335|2.221343|2.625097|0.052599|0.048991|0.055593|0.124019|0.216494|0.500000| |5.645688|4.968918|5.632545|8.888420|17.691829|8.934515|10.025145|4.855070|5.280964|4.295250|3.252976|7.344798|2.716705|2.617963|3.921947|2.098816|3.126395|1.803357|0.048704|1.681247|1.485817|1.395069|1.269350|1.222475|1.280700|1.410222|2.002852|2.316274|0.048165|0.043381|0.048024|0.124153|0.107801|0.123869|0.500000| |8.901842|5.659203|4.943047|5.649771|8.960388|17.723195|5.745563|3.292906|4.024304|3.344634|2.422882|5.013834|2.081074|1.989102|3.097988|1.693839|2.506578|1.498498|0.041017|1.407407|1.269213|1.196876|1.104201|1.073467|1.123600|1.221642|1.776240|1.938545|0.039960|0.036809|0.040311|0.214097|0.124229|0.107466|0.216507|0.500000| |4.065739|4.280997|5.729572|9.249109|7.601373|4.904279|26.067082|9.635626|8.092195|6.401049|5.208802|14.338049|4.010779|3.783336|5.297501|2.797827|4.285282|2.296118|0.061402|2.097753|1.803113|1.670191|1.493831|1.430105|1.508974|1.691494|2.312498|2.898483|0.060400|0.053209|0.060117|0.092188|0.098009|0.143078|0.233326|0.116264|0.500000| |2.064844|2.200312|2.608921|2.952965|2.651181|2.225767|5.147850|4.403867|5.211432|6.046652|6.270093|11.346464|8.567489|17.868008|16.286723|6.093696|7.922771|4.266659|0.101453|3.805986|2.953816|2.713163|2.271733|2.076745|2.175326|2.554482|3.231859|5.261700|0.117893|0.090208|0.103292|0.051378|0.056392|0.074923|0.077440|0.057414|0.113020|0.500000| |1.456278|1.554754|1.751686|1.839002|1.682658|1.506605|2.878196|2.396802|3.237975|3.825469|3.189350|5.005861|4.176264|4.783072|12.470487|6.908807|6.593832|8.842372|0.173135|17.562232|8.848780|7.202937|4.741039|3.963926|4.178606|5.591361|5.543913|9.345135|0.198633|0.177580|0.141859|0.037425|0.041497|0.051270|0.047559|0.039452|0.059447|0.116356|0.500000| |1.503994|1.623346|1.832611|1.894496|1.712477|1.539028|2.946120|2.490120|3.459104|4.161254|3.357277|5.098758|4.292715|4.404415|10.206159|6.883458|7.297743|9.006271|0.214600|17.571889|8.827878|5.726171|4.229421|3.955580|4.647396|6.904477|5.517256|7.619429|0.141180|0.147513|0.126447|0.038646|0.043634|0.054314|0.047811|0.040042|0.059780|0.103787|0.304293|0.500000| |1.241615|1.313435|1.451853|1.511180|1.405090|1.279067|2.306441|1.871632|2.539223|2.900853|2.332261|3.772408|2.832770|3.128776|7.140103|4.001962|4.336626|5.161946|0.120835|6.955392|8.873948|17.677336|8.989380|5.662370|4.960884|5.652239|7.616667|7.620452|0.164253|0.181918|0.121525|0.032258|0.035309|0.042185|0.039700|0.033813|0.047645|0.080637|0.219287|0.146568|0.500000| |1.084568|1.144023|1.246688|1.281673|1.199964|1.108108|1.916736|1.536092|2.107286|2.362540|1.842508|3.008302|2.134903|2.260653|4.790940|2.776542|3.244314|3.436208|0.089804|4.073117|5.605579|8.883653|17.745965|8.950627|5.652098|4.959115|13.360606|5.101029|0.102861|0.125481|0.090488|0.028428|0.031022|0.036179|0.033711|0.029425|0.039330|0.059004|0.112486|0.097619|0.215655|0.500000| |1.148804|1.232101|1.342202|1.347158|1.240406|1.152738|1.994427|1.625695|2.311111|2.628555|1.966889|3.109927|2.227275|2.194272|4.499205|2.869504|3.566953|3.643406|0.110566|4.085270|5.623252|4.962536|5.635125|8.889318|17.706976|8.929676|12.694875|4.698182|0.084678|0.110635|0.088004|0.030149|0.033867|0.039650|0.034240|0.030311|0.040019|0.055335|0.096215|0.110076|0.107649|0.124225|0.500000| |1.339482|1.450579|1.607568|1.619774|1.469400|1.347632|2.441867|2.037669|2.917672|3.436175|2.595884|3.970814|3.051635|2.950551|6.245794|4.279946|5.199847|5.929830|0.194334|6.959653|8.882503|5.650490|4.954863|5.657339|8.983613|17.689909|7.503677|6.428038|0.110150|0.143528|0.115566|0.034810|0.039655|0.047948|0.040516|0.035140|0.048805|0.071753|0.140877|0.201505|0.123851|0.107603|0.217349|0.500000| |1.022768|1.085972|1.172931|1.183152|1.102785|1.030191|1.740762|1.396809|1.959496|2.186165|1.647931|2.665457|1.847167|1.861504|3.780503|2.303067|2.851997|2.804180|0.080496|3.121777|4.137486|4.429413|6.053731|9.974201|7.704984|4.959132|35.716418|3.881280|0.073320|0.092027|0.073356|0.026972|0.029808|0.034302|0.030602|0.027287|0.035200|0.048043|0.079255|0.081644|0.101145|0.152522|0.226766|0.116442|0.500000| 1224.935701 -7155.537656 2712.590775 -162.870157 -3380.881337 2154.326855 -1226.554482 2.001322 409F7FFFFFFFFFEE 440F6D9B839796C2 43950FD21A886FC1 41D3A07780000000 37EC4FBDE1FC4D00 440316BC6CE99F39