CompChem-Database: details for selected entry

DB16301_s0_p0 (12987)

FormulaC67H115N21O23S
MW1614.83
InChIKeyGLXYOFXNKBTMQL-FPKNDQEHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms227
Number_Heavy_Atoms112
Number_Rings2
Number_Bonds228
Rotat_Bonds73
Unbranched_Chain5
Chiral_Centers15
ONatoms44
HB_Donor23
HB_Acceptor23
OpenEye_HB_Donors29
OpenEye_HB_Acceptors24
Lipinski_HB_Donors24
Lipinski_HB_Acceptors44
Lipinski_Violations3
XLogP30
XLogP-9.86
logP-0.8062
PSA750.53
MR405.357
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1100.52708
PM7_Total_Energy_ev-20669.51202
PM7_Electronic_Energy_ev-383312.23544
PM7_Dipole_Debye14.70457
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.531
PM7_LUMO_Energy_ev0.071
PM7_COSMO_Area_square_ang1258.73
PM7_COSMO_Volue_cubic_ang2032.47
PM7_Electron_Affinity_ev-0.071
PM7_Ionization_Energy_ev8.531
PM7_Energy_Gap_ev8.602
PM7_Global_Hardness_ev4.301
PM7_Global_Softness_ev0.23250406882120436
PM7_Chemical_Potential_ev-4.23
PM7_Electronigativity_ev4.23
PM7_Back_Donation_Energy_ev-1.07525
PM7_Electrophilicity_ev2.0800860265054637
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-6-amino-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S})-1-[(2~{S})-6-amino-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-4-oxo-butanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]butanedioic acid
SMILESC(=O)(C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CCSC)N)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)CC(=O)O)CO)CCCCN)CC(=O)N)C)CO
Canonical_SMILESNCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)CC(=O)O)CO)CCCCN)CC(=O)N)C)CO)NC(=O)[C@H]([C@@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)N)CCCNC(=N)N
InChI1/C67H115N21O23S/c1-7-34(4)52(86-55(99)37(17-12-23-74-67(72)73)78-62(106)51(33(2)3)85-54(98)36(70)20-26-112-6)63(107)80-39(16-9-11-22-69)65(109)87-24-13-18-45(87)60(104)75-30-48(92)77-43(31-89)58(102)76-35(5)53(97)81-40(27-47(71)91)56(100)79-38(15-8-10-21-68)64(108)88-25-14-19-46(88)61(105)84-44(32-90)59(103)82-41(28-49(93)94)57(101)83-42(66(110)111)29-50(95)96/h33-46,51-52,89-90H,7-32,68-70H2,1-6H3,(H2,71,91)(H,75,104)(H,76,102)(H,77,92)(H,78,106)(H,79,100)(H,80,107)(H,81,97)(H,82,103)(H,83,101)(H,84,105)(H,85,98)(H,86,99)(H,93,94)(H,95,96)(H,110,111)(H4,72,73,74)/f/h72,74-86,93,95,110H,71,73H2
InChI_3D1S/C67H115N21O23S/c1-7-34(4)52(86-55(99)37(17-12-23-74-67(72)73)78-62(106)51(33(2)3)85-54(98)36(70)20-26-112-6)63(107)80-39(16-9-11-22-69)65(109)87-24-13-18-45(87)60(104)75-30-48(92)77-43(31-89)58(102)76-35(5)53(97)81-40(27-47(71)91)56(100)79-38(15-8-10-21-68)64(108)88-25-14-19-46(88)61(105)84-44(32-90)59(103)82-41(28-49(93)94)57(101)83-42(66(110)111)29-50(95)96/h33-46,51-52,89-90H,7-32,68-70H2,1-6H3,(H2,71,91)(H,75,104)(H,76,102)(H,77,92)(H,78,106)(H,79,100)(H,80,107)(H,81,97)(H,82,103)(H,83,101)(H,84,105)(H,85,98)(H,86,99)(H,93,94)(H,95,96)(H,110,111)(H4,72,73,74)/t34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,51+,52+/m1/s1
AuxInfo1/1/N:28,30,31,32,29,33,38,40,39,42,41,43,20,21,45,44,46,22,23,47,49,48,50,24,25,53,34,36,37,35,52,51,66,67,58,60,59,55,54,56,64,65,62,61,26,27,5,6,16,17,63,57,9,11,10,7,15,13,12,1,2,14,8,4,3,18,19,74,73,75,71,68,72,88,76,83,80,84,78,79,81,86,87,77,85,82,69,70,111,110,93,94,104,107,105,108,97,99,98,95,103,101,100,89,90,102,96,92,91,106,109,112/E:(2,3)(72,73)(93,94)(95,96)(110,111)/F:28,30,31,32,29,33,38,40,39,42,41,43,20,21,45,44,46,22,23,47,49,48,50,24,25,53,34,36,37,35,52,51,66,67,58,60,59,55,54,56,64,65,62,61,26,27,5,6,16,17,63,57,9,11,10,7,15,13,12,1,2,14,8,4,3,18,19,74,73,75,71,68,72,88,76,83,80,84,78,79,81,86,87,77,85,82,69,70,111,110,93,94,107,104,108,105,97,99,98,95,103,101,100,89,90,102,96,92,91,109,106,112/E:(2,3)/rA:227cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;s20;s21;s20;s21;s1s22;s2s23;;;;;;;s5;s6;s16;s17;s28;;;s39;s40;;s39;s40;s43;;s41;s42;s43;;;s47;s3s44;s4s45;s7s34;s8;s9s29;s10s46;s11s47;s12s51;s13s52;s14;s15s36;s18s37;s30s31s63;s32s38s57;w19;s3s24s26;s4s25s27;s5;s19;s48;s49;s60;s1s35;s2s61;s7s55;s8s54;s6s62;s9s56;s10s57;s13s58;s14s59;s11s63;s12s64;s15s65;s19s50;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;s16;s17;s18;s51;s52;s33s53;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s71;s71;s72;s72;s73;s73;s74;s74;s75;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s107;s108;s109;s110;s111;/rC:1.8142,1.8173,0;8.7386,-.5146,0;.4981,3.2926,0;7.9116,1.1768,0;9.1459,3.3095,0;3.8124,.0831,0;6.5463,1.8123,0;-.1379,4.6577,0;7.411,.5793,0;-1.5049,5.2895,0;-4.3744,7.5172,0;10.1056,-1.1465,0;6.178,-.2854,0;-2.141,6.6546,0;10.7416,-2.5115,0;13.3374,-1.0075,0;13.3435,-5.0075,0;11.1113,-4.877,0;2.8198,8.7962,0;;11.204,1.6765,0;1.0015,0,0;11.2045,.675,0;-.3065,.9518,0;10.252,1.9825,0;1.3133,.9518,0;10.2528,.3627,0;-2.1326,1.1905,0;8.7766,.2118,0;-2.2784,8.8864,0;-3.645,9.2504,0;-2.0021,3.4228,0;-8.7007,5.0106,0;8.2794,2.8104,0;3.3133,.9497,0;12.4722,-1.5089,0;12.4768,-4.5089,0;-1.634,2.0573,0;3.0939,4.7966,0;6.4089,-1.4197,0;3.9592,5.2979,0;5.9079,-2.2851,0;1.0909,6.7935,0;2.2286,4.2952,0;6.9098,-.5542,0;.2256,6.2922,0;-6.1049,6.5146,0;4.8244,5.7992,0;5.407,-3.1506,0;1.9561,7.2948,0;9.1082,-2.88,0;4.4449,-1.2836,0;-6.9701,6.0132,0;1.3634,3.7939,0;7.4107,.3113,0;7.4128,2.3113,0;-.6366,3.7909,0;7.9101,-.2873,0;-.6397,5.7909,0;-5.2396,7.0159,0;9.6069,-2.0132,0;5.3115,-.7845,0;-2.6423,7.5199,0;11.6069,-2.0102,0;11.61,-4.0102,0;-3.1436,8.3851,0;-1.1353,2.9241,0;3.6851,9.2975,0;.5008,1.5426,0;9.6616,1.175,0;9.147,4.3095,0;1.9531,9.2948,0;5.6897,6.3005,0;4.9061,-4.0161,0;-4.7383,6.1506,0;2.8142,1.8162,0;8.7401,-1.5146,0;6.5452,.8123,0;.8621,4.6592,0;4.8124,.082,0;7.9119,1.4448,0;-1.5034,4.2895,0;7.0435,-.7864,0;-1.141,6.6561,0;-3.5076,7.0185,0;11.1056,-1.1449,0;10.7432,-3.5115,0;2.8214,7.7962,0;1.3151,2.6838,0;7.8718,-.0159,0;-.3687,3.7913,0;7.4125,2.0434,0;10.0114,2.8086,0;3.3115,-.7824,0;5.6808,2.3132,0;-.6393,5.5229,0;6.411,.5803,0;-2.3717,5.7882,0;-4.3759,8.5172,0;9.6043,-.2812,0;6.1791,.7146,0;-2.6397,5.7878,0;9.8749,-2.0128,0;14.2042,-1.5062,0;14.2088,-4.5062,0;11.6126,-5.7422,0;13.3359,-.0075,0;13.3451,-6.0075,0;10.1113,-4.8785,0;8.6096,-3.7468,0;3.5783,-1.7827,0;-7.8354,5.5119,0;.0518,-.4973,0;-.4893,-.1031,0;11.7013,1.6249,0;11.3069,2.1658,0;1.4904,-.1047,0;.9488,-.4972,0;11.3094,.1861,0;11.7016,.7279,0;-.7634,.7487,0;-.5571,1.3845,0;10.4549,2.4395,0;9.8193,2.233,0;1.7697,.7476,0;10.4572,-.0936,0;-2.566,1.4398,0;-1.6992,.9412,0;-2.382,.7571,0;9.0262,-.2215,0;9.2099,.4613,0;8.5271,.6451,0;-2.529,9.3191,0;-2.0277,8.4538,0;-1.8457,9.1371,0;-4.0776,8.9997,0;-3.2123,9.501,0;-3.8956,9.683,0;-1.7527,3.8561,0;-2.2514,2.9894,0;-2.4355,3.6721,0;-8.45,4.578,0;-8.9513,5.4432,0;-9.1333,4.7599,0;8.5289,2.3771,0;8.0298,3.2437,0;2.88,.7001,0;3.7466,1.1992,0;12.7228,-1.9415,0;12.2215,-1.0762,0;12.7261,-4.0755,0;12.2274,-4.9423,0;-2.0674,2.3066,0;-1.2006,1.8079,0;3.3446,4.3639,0;2.8432,5.2292,0;6.8416,-1.6701,0;5.9761,-1.1692,0;3.7085,5.7305,0;4.2098,4.8653,0;5.4752,-2.0347,0;6.3407,-2.5356,0;.8402,7.2261,0;1.3415,6.3609,0;2.4793,3.8626,0;1.978,4.7279,0;7.3425,-.8046,0;6.477,-.3037,0;-.0251,6.7248,0;.4763,5.8596,0;-6.3555,6.9472,0;-5.8542,6.0819,0;4.5738,6.2318,0;5.0751,5.3666,0;4.9743,-2.9002,0;5.8398,-3.4011,0;1.7054,7.7275,0;2.2068,6.8622,0;8.6748,-2.6307,0;9.5416,-3.1294,0;4.6944,-1.7169,0;4.1954,-.8503,0;-6.7195,5.5806,0;-7.2208,6.4459,0;1.614,3.3613,0;7.8434,.0609,0;7.1633,2.7446,0;-.2032,3.5415,0;8.1596,-.7206,0;-.389,5.3582,0;-5.4903,7.4485,0;10.0403,-2.2626,0;5.561,-1.2178,0;-2.2097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DuplicatesDB16301_s0_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16301_s0_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16301_s0_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16301_s0_p0.sdf