Version2.1 2021-01-06T20:14:34Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 C08927665 RHF 6-31G(d) (6D,7F) CC[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 C01[X(C25H26N3O4S1)] 171 C1 551 COc1cc(ccc1OC(=O)c1ccccc1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)CC COc1cc(ccc1OC(=O)c1ccccc1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)CC CC[NH+]1CCc2c(C1)sc3N[C@@H](N=C(O)c23)c4ccc(OC(=O)c5ccccc5)c(OC)c4 InChIKey=KVDFQQIZOKYZBV-JOCHJYFZSA-O InChI=1S/C25H25N3O4S/c1-3-28-12-11-17-20(14-28)33-24-21(17)23(29)26-22(27-24)16-9-10-18(19(13-16)31-2)32-25(30)15-7-5-4-6-8-15/h4-10,13,22,27H,3,11-12,14H2,1-2H3,(H,26,29)/p+1/t22-/m1/s1 InChI=1/C25H25N3O4S/c1-3-28-12-11-17-20(14-28)33-24-21(17)23(29)26-22(27-24)16-9-10-18(19(13-16)31-2)32-25(30)15-7-5-4-6-8-15/h4-10,13,22,27H,3,11-12,14H2,1-2H3,(H,26,29)/p+1/t22-/m1/s1/fC25H26N3O4S/h28-29H/q+1 CC[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 C01[X(C25H26N3O4S1)] 171 C01 551 COc1cc(ccc1OC(=O)c1ccccc1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)CC CC[NH]1CC[C]2=C(C1)S[C]1[C]2C(=N[C@H](N1)[C]1[CH][CH][C]([C]([CH]1)OC)OC(=O)[C]1[CH][CH][CH][CH][CH]1)O CC[NH]1CCC2=C(C1)S[C]3N[C@@H](N=C(O)[C]23)[C]4[CH][CH][C](OC(=O)[C]5[CH][CH][CH][CH][CH]5)[C]([CH]4)OC InChIKey=XNUFYIVKUXWNBT-JOCHJYFZSA-N InChI=1S/C25H26N3O4S/c1-3-28-12-11-17-20(14-28)33-24-21(17)23(29)26-22(27-24)16-9-10-18(19(13-16)31-2)32-25(30)15-7-5-4-6-8-15/h4-10,13,22,27-28H,3,11-12,14H2,1-2H3,(H,26,29)/t22-/m1/s1 InChI=1/C25H26N3O4S/c1-3-28-12-11-17-20(14-28)33-24-21(17)23(29)26-22(27-24)16-9-10-18(19(13-16)31-2)32-25(30)15-7-5-4-6-8-15/h4-10,13,22,27-28H,3,11-12,14H2,1-2H3,(H,26,29)/t22-/m1/s1/f/h29H 3407.9669978093 -1821.951139 1-A 23409.4345 122 429 551 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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 7 1 6 6 6 6 16 6 6 6 7 6 1 7 6 6 6 6 6 6 8 6 8 6 8 6 6 6 6 6 6 8 6 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 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 1.00783 8995.6116 36061.6463 40049.2702 0.99986 0.01626 0.00286 -0.01626 0.99987 -0.00094 -0.00287 0.00090 1.00000 1 0.00963 0.00240 0.00216 0.20062 0.05005 0.04506 9.42 22.03 36.10 42.02 52.07 70.78 86.61 97.97 119.92 132.05 135.48 191.37 197.78 222.81 249.81 255.87 271.80 274.85 305.49 340.86 351.15 400.95 410.63 415.66 439.13 451.19 471.67 524.44 526.76 540.04 557.21 584.38 602.08 634.38 655.62 697.54 699.30 707.72 732.73 753.65 791.32 818.86 837.64 848.39 860.79 875.21 886.70 903.25 948.12 972.77 983.10 1001.52 1020.68 1073.77 1087.12 1137.67 1148.12 1152.89 1184.87 1203.15 1251.19 1268.05 1276.34 1295.80 1302.04 1330.50 1387.48 1394.75 1408.60 1419.62 1440.61 1491.94 1496.74 1521.39 1533.99 1537.90 1552.60 1568.08 1571.90 1591.87 1608.35 1614.81 1619.74 1640.11 1658.29 1681.96 1689.82 1701.06 1724.82 1736.45 1752.91 1775.28 1782.91 1823.38 1830.49 1850.92 1861.23 1869.18 1886.33 1901.05 1920.78 1941.33 1962.73 1974.83 1986.00 2027.54 2034.47 2036.34 2055.70 2090.52 2096.38 2103.24 2116.78 2124.41 2146.66 2150.40 2201.95 2233.48 2246.14 2263.20 2271.06 2280.03 2296.87 2303.90 2325.32 2337.61 2348.89 2354.75 2356.18 2368.90 2372.83 2374.87 2383.44 2389.24 2397.32 2400.45 2412.71 2449.36 2567.84 2572.73 2586.30 2599.98 2612.64 2765.10 2886.54 4627.74 4639.34 4644.25 4665.95 4706.03 4711.56 4723.44 4723.72 4740.40 4744.03 4757.21 4764.91 4799.22 4811.46 4828.44 4842.29 4861.94 4868.93 4878.37 4894.48 4907.14 4912.92 4917.41 5298.54 5572.35 5819.15 0.517848 0.545619 0.546564 0.454885 -1821.433291 -1821.405520 -1821.404575 -1821.496254 3.074929D-04 MUNgauss RevisionA2.0 retrievium 06-Jan-2021 DUDE CC[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 C08927665 RHF 6-31G(d) (6D,10F) C1 464.164403 |X|Y|Z| 61.048887 39.086964 134.738064 68.506744 27 6 7 8 16 22 3 1 1 |36.858105| |12.521513|36.858105| |7.558528|12.648751|53.358707| |7.368898|9.284075|25.681150|0.500000| |5.986980|7.572456|17.209090|0.258396|36.858105| |4.308857|4.954712|10.389141|0.204704|12.505003|36.858105| |3.670041|4.431225|9.223663|0.184039|7.634242|12.657474|36.858105| |3.857743|5.027048|10.647623|0.200791|6.858360|7.665932|14.179128|36.858105| |2.924322|3.589927|6.352449|0.127002|4.209023|4.720889|7.364307|10.848488|388.023441| |2.625635|3.057529|5.400032|0.111079|3.980653|5.052495|8.184707|7.706245|78.099214|36.858105| |2.896403|3.334335|6.145819|0.127092|4.920337|7.271400|13.277255|8.240551|52.449384|13.955659|36.858105| |2.509168|2.768827|4.810808|0.100091|4.003262|5.758782|7.204476|5.102204|34.427182|8.014419|13.087387|36.858105| |2.170061|2.368411|3.963017|0.082730|3.177244|4.183359|5.059552|4.063406|30.276315|6.932842|7.949422|15.185440|53.358707| |2.059909|2.266737|3.749214|0.078641|2.861321|3.577925|4.522870|3.983262|33.436861|7.899949|6.820154|8.150152|17.924071|36.858105| |1.860467|2.039490|3.297861|0.068393|2.521043|3.054086|3.716714|3.369691|28.347828|5.914273|5.142404|6.088198|12.672023|17.622838|0.500000| |2.221309|2.518097|4.225133|0.087355|3.134352|3.839447|5.296544|5.013860|49.456100|14.229215|8.052267|7.069083|10.749179|12.968641|0.258350|53.358707| 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|6.879471|7.252202|12.311630|0.216298|17.667367|8.807116|5.561330|5.000848|24.354738|3.313463|4.023450|3.492705|3.867389|2.548270|0.063052|3.695065|2.379238|2.344646|2.131343|1.989810|2.005565|2.179676|3.255710|1.791167|3.205955|1.821293|3.563914|1.614103|1.581374|1.426450|1.327761|1.346443|1.474421|6.809890|5.630559|0.143026|0.162728|0.237646|0.144648|0.193971|0.301219|0.500000| |3.686548|4.112904|7.610312|0.146224|8.953651|17.615172|8.902016|5.850155|29.084330|4.607323|6.619597|6.017261|5.888461|3.531239|0.085307|4.997067|3.095482|2.874872|2.501280|2.346766|2.456102|2.804792|3.923706|2.196927|3.654300|2.039270|3.999419|1.767073|1.698943|1.514245|1.414466|1.452433|1.613070|13.404729|4.938079|0.085870|0.097522|0.111244|0.097118|0.112753|0.219444|0.206538|0.500000| |4.298640|4.559805|8.956441|0.202957|8.814278|17.539002|8.921120|6.086918|29.598194|4.562106|6.389707|5.507990|5.583842|3.499570|0.082384|4.908406|3.293044|3.179242|2.821407|2.623681|2.677730|2.977476|4.238513|2.312120|4.094730|2.325696|4.671015|1.989442|1.924098|1.694018|1.562556|1.596211|1.784280|10.988630|5.252068|0.096075|0.121342|0.127891|0.107808|0.114346|0.173240|0.219190|0.305326|0.500000| |2.080635|2.359578|3.864842|0.079639|2.801067|3.286385|4.367392|4.418290|46.567715|9.360228|5.833962|5.164512|7.831783|8.939956|0.223297|26.055471|6.557169|6.360912|4.393197|3.606415|3.629795|4.521588|5.200650|2.720807|5.155692|2.543348|4.585101|2.154247|1.920174|1.702509|1.659197|1.802096|2.067163|6.766893|3.361339|0.052535|0.058570|0.056205|0.065492|0.062997|0.076353|0.068016|0.087008|0.086081|0.500000| |2.168408|2.383863|3.899082|0.085018|2.726631|3.208124|4.073930|4.078173|37.621465|6.509176|5.069248|4.545877|6.648818|6.815359|0.152036|10.303375|8.894976|17.756271|8.944219|5.679421|4.938643|5.629989|6.524220|3.129313|7.529451|3.572540|6.427258|2.866127|2.479767|2.132913|2.057303|2.260423|2.687666|6.245721|3.233709|0.054433|0.063165|0.058074|0.066735|0.061490|0.070881|0.067730|0.081602|0.090037|0.214626|0.500000| |1.926330|2.029707|3.179860|0.070672|2.214473|2.519059|2.902681|2.873969|23.290235|3.626945|3.293058|3.174737|4.601242|4.048394|0.100057|5.301852|5.642749|8.846319|17.733883|9.047718|5.652962|4.966283|7.652468|3.339631|13.118589|5.614503|9.232136|4.255611|3.430138|2.844558|2.747216|3.116253|3.942876|4.815995|2.488551|0.049016|0.057226|0.051681|0.057063|0.051998|0.057022|0.057187|0.064670|0.073604|0.109160|0.214977|0.500000| |1.772653|1.868768|2.980871|0.063577|2.299171|2.803097|3.124962|2.744095|20.835879|3.919783|3.991041|5.088177|9.642942|7.179534|0.194900|6.329678|8.924702|5.665920|4.969341|5.650979|8.938323|17.773308|12.541615|7.447068|7.496296|3.708326|6.819274|2.960092|2.580207|2.206702|2.110361|2.301869|2.736656|7.696509|2.272966|0.044784|0.050702|0.049703|0.050177|0.049672|0.060520|0.059611|0.078562|0.080698|0.114538|0.124130|0.107826|0.500000| |1.484188|1.536185|2.373803|0.050531|1.815853|2.120079|2.267940|2.056173|15.399030|2.648450|2.678081|3.160588|5.196499|3.866846|0.111672|4.085852|4.548520|3.726462|3.780869|4.735966|7.019412|6.700809|16.439136|17.570451|7.372281|3.726759|6.474487|3.168525|2.749082|2.392209|2.328051|2.564963|3.021487|5.229141|1.783528|0.038046|0.042513|0.041690|0.041465|0.041010|0.048113|0.048142|0.059589|0.061349|0.078727|0.086302|0.088018|0.224385|0.500000| |1.631914|1.670739|2.601766|0.055943|2.014429|2.393730|2.499886|2.210492|15.987191|2.769461|2.931587|3.549825|5.631032|3.865696|0.104150|4.094555|4.565322|3.746998|3.810824|4.785647|7.073906|6.706783|16.446986|17.573421|7.421258|4.078122|7.693715|3.339455|2.995199|2.538594|2.376008|2.535671|2.990534|6.100079|1.914882|0.041509|0.046987|0.046225|0.044655|0.044343|0.052610|0.053865|0.067457|0.070998|0.076502|0.086708|0.088684|0.222550|0.298526|0.500000| |1.444106|1.471172|2.249755|0.048283|1.714306|1.978253|2.065063|1.879216|13.761739|2.294239|2.358456|2.712612|4.200123|3.052915|0.084581|3.400164|3.607578|3.185195|3.421590|4.421678|5.897316|4.897699|17.004313|17.662976|7.645988|4.213122|7.346942|3.697504|3.270990|2.822724|2.699306|2.922681|3.429524|4.639933|1.661484|0.037122|0.041654|0.040671|0.039683|0.039095|0.045060|0.046089|0.055276|0.058222|0.065651|0.075057|0.082505|0.145694|0.299949|0.299811|0.500000| |1.609881|1.581678|2.357922|0.052492|1.707369|1.886850|1.927683|1.826643|13.007518|1.987681|2.036278|2.103432|2.932736|2.187434|0.056710|2.734756|2.610621|2.762755|3.324904|3.879964|3.486359|2.861373|6.642717|3.157093|8.570650|7.235080|13.488753|8.941140|17.751101|8.899721|5.644529|4.952089|5.644991|3.613338|1.694331|0.041645|0.048281|0.044542|0.043377|0.040814|0.043657|0.046832|0.050082|0.057489|0.053711|0.069334|0.093141|0.072703|0.075469|0.085616|0.089999|0.500000| |1.358490|1.331786|1.945308|0.042720|1.404805|1.518866|1.546768|1.488056|10.659666|1.596169|1.616693|1.658410|2.314808|1.734841|0.045939|2.205253|2.002190|2.105745|2.453421|2.754596|2.534107|2.160651|4.861991|2.430409|5.931894|4.144705|6.965183|5.641757|8.928871|17.725706|8.904720|5.638171|4.944748|2.864986|1.403835|0.035670|0.040417|0.037516|0.036753|0.034672|0.036395|0.038699|0.040616|0.045463|0.043951|0.054187|0.069886|0.056163|0.060414|0.064864|0.071110|0.214271|0.500000| |1.210241|1.201982|1.751387|0.038073|1.261027|1.358118|1.403240|1.364192|9.978071|1.487864|1.479023|1.513854|2.142236|1.636538|0.044056|2.089116|1.882520|1.987778|2.318178|2.587792|2.368834|2.023409|4.544759|2.271188|5.642031|3.574946|5.586970|4.955702|5.652956|8.915254|17.716686|8.920883|5.649316|2.583882|1.284627|0.031941|0.035693|0.033261|0.033389|0.031501|0.033020|0.034458|0.036444|0.040014|0.042262|0.051394|0.066612|0.052609|0.058066|0.058891|0.066685|0.124080|0.214900|0.500000| |1.223226|1.233464|1.814161|0.039291|1.303902|1.415494|1.491080|1.455343|10.899326|1.638340|1.598849|1.638622|2.361479|1.850012|0.050314|2.348794|2.166715|2.312868|2.762433|3.129421|2.796294|2.337756|5.340417|2.581587|7.113547|4.097910|5.927786|5.645169|4.949994|5.638219|8.910585|17.725890|8.928433|2.744476|1.352844|0.032174|0.035913|0.033486|0.034382|0.032388|0.034294|0.035223|0.037978|0.041344|0.048087|0.059216|0.079713|0.059892|0.067166|0.064755|0.074882|0.107520|0.124034|0.215086|0.500000| |1.396467|1.423100|2.133131|0.046453|1.533724|1.697339|1.821019|1.765262|13.432973|2.067842|1.998324|2.060643|3.024472|2.428298|0.065504|3.018732|3.003397|3.279689|4.232795|5.188746|4.268887|3.307041|8.021218|3.503041|14.067350|6.957381|8.635631|8.908368|5.636490|4.947787|5.649556|8.922941|17.764739|3.376286|1.605449|0.036339|0.041074|0.038182|0.039595|0.037202|0.040132|0.040997|0.045329|0.049725|0.061734|0.080746|0.120878|0.081199|0.089843|0.085200|0.097827|0.124271|0.107447|0.124246|0.215240|0.500000| |2.308391|2.452578|4.074878|0.084360|3.541418|4.851881|4.839384|3.652893|23.682323|4.503495|6.024464|10.217150|11.392557|5.127534|0.124929|5.839306|4.303686|3.478638|2.976486|2.958087|3.413764|4.234783|5.474202|3.259353|4.437458|2.434089|4.769894|2.058945|1.938097|1.703703|1.595867|1.660533|1.875372|35.536510|2.959295|0.056857|0.064092|0.067292|0.062692|0.066457|0.093165|0.091299|0.157703|0.135768|0.097792|0.090807|0.072513|0.131653|0.089526|0.106370|0.078618|0.056764|0.045102|0.040739|0.043302|0.053235|0.500000| |4.815254|7.064820|12.391118|0.229301|5.633312|4.884307|5.734840|8.850317|45.120733|4.372760|4.329280|3.272705|3.841080|2.850042|0.069939|4.637717|2.688736|2.873931|2.550234|2.220040|2.123956|2.300293|3.324654|1.758028|3.544745|1.943700|3.686135|1.717361|1.638565|1.478372|1.400971|1.448577|1.598437|5.368339|17.604870|0.115134|0.132479|0.113797|0.230255|0.163718|0.146462|0.126679|0.109365|0.121647|0.090107|0.090627|0.071206|0.060163|0.047872|0.051033|0.044857|0.047446|0.039493|0.036253|0.038211|0.045231|0.073005|0.500000| 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