CompChem-Database: details for selected entry

CHEMBL5186049_p7_t0 (2527873)

FormulaC74H99N11O16S2
MW1462.78
InChIKeyYOFLBEBRWWROJJ-BXMACFRYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms204
Number_Heavy_Atoms103
Number_Rings7
Number_Bonds210
Rotat_Bonds47
Unbranched_Chain5
Chiral_Centers4
ONatoms27
HB_Donor12
HB_Acceptor15
OpenEye_HB_Donors12
OpenEye_HB_Acceptors15
Lipinski_HB_Donors10
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP2.9
logP10.8893
PSA435.78
MR402.89
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-605.63236
PM7_Total_Energy_ev-17553.88589
PM7_Electronic_Energy_ev-307566.91684
PM7_Dipole_Debye46.27867
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.653
PM7_LUMO_Energy_ev-2.014
PM7_COSMO_Area_square_ang1148.1
PM7_COSMO_Volue_cubic_ang1805.11
PM7_Electron_Affinity_ev2.014
PM7_Ionization_Energy_ev7.653
PM7_Energy_Gap_ev5.639
PM7_Global_Hardness_ev2.8195
PM7_Global_Softness_ev0.35467281432878167
PM7_Chemical_Potential_ev-4.8335
PM7_Electronigativity_ev4.8335
PM7_Back_Donation_Energy_ev-0.704875
PM7_Electrophilicity_ev4.1430612253945736
OPENEYE_Name(2~{E})-2-[(2~{E},4~{E})-5-[1-[6-[[(5~{S})-6-amino-5-[3-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]propanoylamino]-6-oxo-hexyl]amino]-6-oxo-hexyl]-3,3-dimethyl-5-sulfonato-indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3,3-trimethyl-indoline-5-sulfonate
SMILESc1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)NC(C(=O)N)CCCCNC(=O)CCCCC[N+]4=C(C(c5c4ccc(c5)S(=O)(=O)[O-])(C)C)C=CC=CC=C6C(c7cc(ccc7N6C)S(=O)(=O)[O-])(C)C)CC(=O)N)CO)C(C)C
Canonical_SMILESOC[C@@H](C(=O)N[C@H](C(=O)NCCC(=O)N[C@H](C(=O)N)CCCCNC(=O)CCCCC[N]1=C(/C=C/C=C/C=C2/N(C)c3c(C2(C)C)cc(cc3)S(=O)(=O)O)C(c2c1ccc(c2)S(=O)(=O)O)(C)C)CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI1/C74H99N11O16S2/c1-48(2)68(82-67(90)36-42-84-40-34-51(35-41-84)101-61-25-17-16-23-50(61)43-49-21-11-8-12-22-49)72(94)81-58(47-86)71(93)80-57(46-64(75)87)70(92)78-38-33-66(89)79-56(69(76)91)24-18-19-37-77-65(88)28-15-10-20-39-85-60-32-30-53(103(98,99)100)45-55(60)74(5,6)63(85)27-14-9-13-26-62-73(3,4)54-44-52(102(95,96)97)29-31-59(54)83(62)7/h8-9,11-14,16-17,21-23,25-27,29-32,44-45,48,51,56-58,68,86H,10,15,18-20,24,28,33-43,46-47H2,1-7H3,(H11-,75,76,77,78,79,80,81,82,87,88,89,90,91,92,93,94,95,96,97,98,99,100)/f/h77-82,84H,75-76H2
InChI_3D1S/C74H100N11O16S2/c1-48(2)68(82-67(90)36-42-84-40-34-51(35-41-84)101-61-25-17-16-23-50(61)43-49-21-11-8-12-22-49)72(94)81-58(47-86)71(93)80-57(46-64(75)87)70(92)78-38-33-66(89)79-56(69(76)91)24-18-19-37-77-65(88)28-15-10-20-39-85-60-32-30-53(103(98,99)100)45-55(60)74(5,6)63(85)27-14-9-13-26-62-73(3,4)54-44-52(102(95,96)97)29-31-59(54)83(62)7/h8-9,11-14,16-17,21-23,25-27,29-32,44-45,48,51,56-58,68,86H,10,15,18-20,24,28,33-43,46-47H2,1-7H3,(H2,75,87)(H2,76,91)(H,77,88)(H,78,92)(H,79,89)(H,80,93)(H,81,94)(H,82,90)(H,95,96,97)(H,98,99,100)/p+1/b13-9+,27-14+,62-26+/t56-,57-,58-,68-/m0/s1
AuxInfo1/2/N:51,52,47,48,49,50,53,1,31,60,2,3,29,30,59,4,5,61,63,62,6,7,8,64,11,27,28,56,12,13,9,10,58,40,41,57,68,67,66,42,43,65,54,14,15,55,69,74,18,19,44,23,24,16,17,70,71,72,20,21,22,25,26,32,33,35,34,73,36,37,38,39,45,46,78,79,80,81,82,84,85,83,75,76,77,99,87,88,90,89,91,92,93,94,86,95,96,97,98,100,101,102,103/E:(1,2)(3,4)(5,6)(11,12)(21,22)(34,35)(40,41)(95,96,97)(98,99,100)/F:m/E:m/CRV:85+1,100-1,102.6,103.6/rA:202cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNNNNNO-OOOOOOOOOOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;d10;;;s14;s15;d6s7;d8;s9d16;s10d17;d11s19;s12d14;s13d15;;;w25;s26;s27;w28;w29s30;;;;;;;;;;;s40;s41;s40s41;s16s25;s17s26;s45;s45;s46;s46;;;;s18s19;s32;s33;s34;s35;s56;s59;;s60;s61;s61;s57;s62;s58;s63;;s36s64;s37s55;s38s69;s39;s51s52s73;s20s25s53;s42s43s65;s21d26s66;s32;s36;s33s68;s37s67;s35s70;s34s73;s38s71;s39s72;;d32;d33;d34;d35;d36;d37;d38;d39;;;;;s69;;s22s44;s23s86d95d96;s24d97d98s100;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s28;s29;s30;s31;s40;s40;s41;s41;s42;s42;s43;s43;s44;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s71;s72;s73;s74;s78;s78;s79;s79;s80;s81;s82;s83;s84;s85;s99;s76;/rC:-17.2571,14.9071,0;-16.5858,15.6483,0;-16.9563,13.9534,0;-11.6875,14.5822,0;-11.3784,13.6311,0;-15.6038,15.4337,0;-15.9743,13.7387,0;-12.6645,14.7957,0;.868,1.5138,0;8.8683,5.7003,0;-12.0532,12.886,0;0,1.0058,0;9.7421,6.1982,0;.868,-.4978,0;10.6105,4.6947,0;1.736,-.0012,0;9.7465,4.1912,0;-15.2931,14.4778,0;-13.3392,14.0506,0;1.736,1.0058,0;8.8743,4.6946,0;-13.037,13.092,0;;10.6133,5.6954,0;3.2858,.5023,0;8.5356,3.1007,0;5.0358,.5024,0;8.0357,2.2346,0;5.5357,1.3685,0;7.0357,2.2346,0;6.5357,1.3685,0;-7.8808,9.192,0;2.2571,5.2675,0;-12.7695,5.2559,0;-3.8198,5.5362,0;-2.7403,3.3992,0;-6.3115,7.599,0;-8.4214,6.0026,0;-10.5312,4.4062,0;-12.5556,9.8975,0;-14.1631,10.5504,0;-12.9339,8.9662,0;-14.5414,9.6191,0;-13.1721,10.6849,0;2.6938,-.3125,0;9.5373,3.2061,0;3.5598,-.8125,0;1.9819,-1.9112,0;9.5374,2.2061,0;11.2777,3.0235,0;-12.1242,2.837,0;-13.3843,3.4789,0;3.0028,2.268,0;-14.3162,14.2642,0;-7.5716,8.2409,0;3.2352,5.0597,0;-13.0786,6.207,0;-4.7979,5.744,0;4.2134,4.8519,0;5.1916,4.644,0;-1.3465,5.1477,0;6.1697,4.4362,0;-.3683,4.9399,0;-2.3247,5.3555,0;-13.3878,7.158,0;7.1479,4.2284,0;-5.7761,5.9518,0;.6098,4.7321,0;-9.6815,6.6445,0;-2.5325,4.3773,0;-7.2625,7.2899,0;-9.3724,5.6935,0;-11.4822,4.0971,0;-12.4333,3.788,0;2.6938,1.3169,0;-13.9287,8.8223,0;8.1261,4.0206,0;-8.8589,9.3998,0;-1.9971,2.7301,0;1.588,4.5243,0;-5.5683,6.93,0;-3.5106,4.5851,0;-11.7914,5.0481,0;-8.2136,6.9808,0;-10.3234,5.3844,0;-1.7306,-1.0025,0;-7.2117,9.9352,0;1.9479,6.2185,0;-13.4386,4.5127,0;-3.1507,6.2794,0;-3.6913,3.0901,0;-6.1037,8.5772,0;-7.6781,5.3336,0;-9.788,3.7372,0;-.3641,-1.3666,0;-1.3666,.3641,0;11.9788,5.3275,0;10.9811,7.0609,0;-9.9906,7.5956,0;12.3466,6.6931,0;-13.7082,12.3508,0;-.8653,-.5013,0;11.4799,6.1942,0;-17.7456,15.0139,0;-16.7383,16.1245,0;-17.2936,13.5842,0;-11.3519,14.9528,0;-10.8895,13.5265,0;-15.2682,15.8043,0;-15.824,13.2618,0;-12.817,15.2719,0;.868,2.0138,0;8.4352,5.9503,0;-11.8986,12.4105,0;-.4337,1.2545,0;9.7436,6.6982,0;.8677,-.9978,0;11.0436,4.445,0;5.2858,.0694,0;8.2857,1.8016,0;5.2857,1.8015,0;6.7857,2.6676,0;6.7858,.9355,0;-12.2211,10.2691,0;-12.1319,9.6321,0;-14.6519,10.6558,0;-14.1437,11.0501,0;-12.4448,8.8623,0;-12.9503,8.4665,0;-14.8781,9.2495,0;-14.9644,9.8857,0;-12.7305,10.9192,0;3.8098,-.3795,0;3.9928,-1.0625,0;3.3098,-1.2455,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;10.0374,2.2062,0;9.0374,2.206,0;9.5375,1.7061,0;11.2255,2.5262,0;11.3299,3.5207,0;11.775,2.9713,0;-11.6486,2.9915,0;-12.5997,2.6824,0;-11.9696,2.3614,0;-13.2297,3.0034,0;-13.5389,3.9544,0;-13.8598,3.3243,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-14.2094,14.7527,0;-14.4229,13.7757,0;-8.0472,8.0864,0;-7.0961,8.3955,0;3.3391,5.5488,0;3.1313,4.5706,0;-12.6031,6.3615,0;-13.5542,6.0524,0;-4.694,6.2331,0;-4.9018,5.2549,0;4.1095,4.3628,0;4.3173,5.3409,0;5.0877,4.155,0;5.2955,5.1331,0;-1.4504,4.6586,0;-1.2426,5.6368,0;6.0658,3.9472,0;6.2736,4.9253,0;-.4722,4.4508,0;-.2644,5.429,0;-2.8138,5.4594,0;-2.2208,5.8446,0;-13.8633,7.0034,0;-12.9123,7.3125,0;7.044,3.7393,0;7.2518,4.7175,0;-6.2652,6.0557,0;-5.88,5.4627,0;.7137,5.2212,0;.5059,4.243,0;-9.206,6.7991,0;-10.157,6.49,0;-2.0434,4.2734,0;-7.108,6.8144,0;-9.2178,5.218,0;-11.3277,3.6216,0;-12.5878,4.2635,0;-9.0135,9.8753,0;-9.1935,9.0282,0;-1.5216,2.8847,0;-2.101,2.241,0;1.7426,4.0488,0;-5.0928,7.0845,0;-3.8452,4.2135,0;-11.4568,5.4197,0;-8.5852,7.3153,0;-10.695,5.7189,0;-9.6561,7.9672,0;-14.3711,8.5892,0;
DuplicatesCHEMBL5186049_p7_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186049_p7_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186049_p7_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186049_p7_t0.sdf