CompChem-Database: details for selected entry

CHEMBL5187564_p0 (2529486)

FormulaC65H117N15O16
MW1364.73
InChIKeyQXKASRRGFWYQLU-HGQIAFEENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms213
Number_Heavy_Atoms96
Number_Rings1
Number_Bonds213
Rotat_Bonds59
Unbranched_Chain5
Chiral_Centers13
ONatoms31
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors19
OpenEye_HB_Acceptors17
Lipinski_HB_Donors16
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP0.91
logP5.0315
PSA493.07
MR363.741
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-881.49357
PM7_Total_Energy_ev-17090.90143
PM7_Electronic_Energy_ev-281572.20406
PM7_Dipole_Debye3.85491
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.427
PM7_LUMO_Energy_ev0.304
PM7_COSMO_Area_square_ang1256.82
PM7_COSMO_Volue_cubic_ang1778.12
PM7_Electron_Affinity_ev-0.304
PM7_Ionization_Energy_ev9.427
PM7_Energy_Gap_ev9.731
PM7_Global_Hardness_ev4.8655
PM7_Global_Softness_ev0.2055287226389888
PM7_Chemical_Potential_ev-4.5615
PM7_Electronigativity_ev4.5615
PM7_Back_Donation_Energy_ev-1.216375
PM7_Electrophilicity_ev2.1382470712157025
OPENEYE_Name(4~{S})-4-amino-5-[[(1~{S})-1-[(2~{S})-2-[[(1~{S},2~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-5-amino-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid
SMILESC(=O)(C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)N)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CC(C)C)CO)CC(C)C)CC(C)C)CCCCN)C)C(C)C)C(C)CC
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CC(C)C)CO)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N)CC(C)C)C
InChI1/C65H117N15O16/c1-16-39(14)53(79-62(93)49-21-19-25-80(49)65(96)47(30-37(10)11)76-56(87)41(67)22-23-51(83)84)64(95)78-52(38(12)13)63(94)70-40(15)55(86)72-42(20-17-18-24-66)58(89)74-45(28-35(6)7)60(91)75-46(29-36(8)9)61(92)77-48(32-81)57(88)69-31-50(82)71-44(27-34(4)5)59(90)73-43(54(68)85)26-33(2)3/h33-49,52-53,81H,16-32,66-67H2,1-15H3,(H2,68,85)(H,69,88)(H,70,94)(H,71,82)(H,72,86)(H,73,90)(H,74,89)(H,75,91)(H,76,87)(H,77,92)(H,78,95)(H,79,93)(H,83,84)/f/h69-79,83H,68H2
InChI_3D1S/C65H117N15O16/c1-16-39(14)53(79-62(93)49-21-19-25-80(49)65(96)47(30-37(10)11)76-56(87)41(67)22-23-51(83)84)64(95)78-52(38(12)13)63(94)70-40(15)55(86)72-42(20-17-18-24-66)58(89)74-45(28-35(6)7)60(91)75-46(29-36(8)9)61(92)77-48(32-81)57(88)69-31-50(82)71-44(27-34(4)5)59(90)73-43(54(68)85)26-33(2)3/h33-49,52-53,81H,16-32,66-67H2,1-15H3,(H2,68,85)(H,69,88)(H,70,94)(H,71,82)(H,72,86)(H,73,90)(H,74,89)(H,75,91)(H,76,87)(H,77,92)(H,78,95)(H,79,93)(H,83,84)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-/m0/s1
AuxInfo1/1/N:19,23,24,25,26,29,30,27,28,21,22,31,32,33,20,36,38,39,15,40,16,37,35,46,17,42,43,45,44,41,34,47,60,61,63,62,59,64,65,52,51,53,49,54,56,55,48,50,18,3,14,58,57,4,7,6,5,8,9,11,10,1,13,12,2,68,69,67,71,76,73,77,74,78,79,72,75,80,70,66,96,83,94,95,84,87,86,85,88,89,91,90,81,93,92,82/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(83,84)/F:19,23,24,25,26,29,30,27,28,21,22,31,32,33,20,36,38,39,15,40,16,37,35,46,17,42,43,45,44,41,34,47,60,61,63,62,59,64,65,52,51,53,49,54,56,55,48,50,18,3,14,58,57,4,7,6,5,8,9,11,10,1,13,12,2,68,69,67,71,76,73,77,74,78,79,72,75,80,70,66,96,83,95,94,84,87,86,85,88,89,91,90,81,93,92,82/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:213cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s15;s1s16;;;;;;;;;;;;;;;;s3;s14;s19;s35;;s38;s38;;;;;;s39;;s2s41;s4s42;s5s47;s6s37;s7s20;s8s40;s9s43;s10s44;s11s45;s12;s13;s21s22s41;s23s24s42;s25s26s43;s27s28s44;s29s30s45;s31s32s58;s33s36s57;s2s17s18;s4;s46;s51;s1s57;s5s34;s6s48;s3s54;s9s49;s10s50;s13s52;s7s53;s8s56;s11s55;s12s58;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;d11;d12;d13;d14;s14;s47;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;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;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s67;s67;s68;s68;s69;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s95;s96;/rC:1.8142,1.8173,0;.4981,3.2926,0;4.4364,-9.2836,0;6.066,-13.3834,0;6.1706,-7.2854,0;1.13,4.6596,0;5.542,-2.1867,0;7.5402,-3.9209,0;4.0678,-11.6492,0;6.806,-5.9201,0;8.1727,-5.2876,0;2.4467,.4506,0;4.1767,-1.5512,0;3.1247,8.1267,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.913,2.4469,0;4.5402,-3.9177,0;-1.6036,5.6554,0;-2.969,5.2873,0;6.801,-10.6521,0;8.1666,-11.0196,0;1.3366,-10.9143,0;.9691,-12.2799,0;9.1698,-8.0207,0;8.8023,-9.3863,0;11.2714,-4.6569,0;11.6389,-3.2912,0;2.3093,-2.7813,0;1.9448,-1.4149,0;4.6789,.5822,0;5.3029,-8.7845,0;2.626,7.26,0;5.0464,1.9478,0;2.1274,6.3932,0;8.7742,-2.0561,0;9.6408,-1.5571,0;7.9076,-2.5552,0;-1.2355,4.2899,0;6.4335,-12.0178,0;2.7022,-11.2817,0;7.8041,-7.6532,0;9.9058,-4.2894,0;10.5073,-1.058,0;4.4396,-6.2836,0;-.3687,3.7913,0;5.5669,-12.5168,0;5.3051,-6.7845,0;1.6287,5.5264,0;5.0411,-3.0522,0;7.0411,-3.0543,0;3.5688,-10.7827,0;7.3051,-6.7866,0;9.0392,-4.7885,0;3.3133,.9497,0;3.3112,-1.0503,0;-2.1022,4.7886,0;7.3,-11.5187,0;1.8356,-11.7808,0;8.3032,-8.5197,0;10.7724,-3.7903,0;2.8102,-1.9158,0;4.1799,1.4487,0;.5008,1.5426,0;5.5651,-14.2489,0;11.3739,-.5589,0;2.4955,5.0277,0;2.8142,1.8162,0;6.1695,-8.2854,0;.13,4.6581,0;4.4353,-10.2836,0;5.0678,-11.6503,0;5.806,-5.919,0;4.1756,-2.5512,0;6.542,-2.1877,0;8.5402,-3.9219,0;8.1716,-6.2876,0;2.4457,-.5494,0;1.3151,2.6838,0;1.3634,3.7939,0;3.5709,-8.7827,0;7.066,-13.3845,0;7.0371,-6.7863,0;1.6313,3.7943,0;5.0429,-1.3201,0;7.0392,-4.7863,0;3.5669,-12.5147,0;7.3069,-5.0546,0;7.3072,-4.7866,0;1.5812,.9515,0;5.0432,-1.0522,0;2.6234,8.992,0;4.1247,8.1283,0;3.5741,-5.7827,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.1625,2.0136,0;5.6634,2.8802,0;6.3462,2.6964,0;4.1074,-3.6672,0;4.9729,-4.1681,0;4.2897,-4.3504,0;-1.1702,5.4061,0;-2.037,5.9048,0;-1.3542,6.0888,0;-2.7197,5.7207,0;-3.2184,4.8539,0;-3.4024,5.5366,0;6.3677,-10.9017,0;7.2342,-10.4026,0;6.5514,-10.2188,0;7.917,-10.5863,0;8.4161,-11.4529,0;8.5999,-10.7701,0;.9033,-11.1638,0;1.7698,-10.6647,0;1.087,-10.481,0;1.2186,-12.7132,0;.7195,-11.8466,0;.5358,-12.5294,0;9.4193,-8.4539,0;8.9202,-7.5874,0;9.6031,-7.7711,0;8.369,-9.6358,0;9.2356,-9.1368,0;9.0518,-9.8196,0;10.8382,-4.9064,0;11.7047,-4.4073,0;11.521,-5.0902,0;11.8885,-3.7245,0;11.3894,-2.858,0;12.0722,-3.0417,0;1.8766,-2.5309,0;2.7421,-3.0318,0;2.0589,-3.2141,0;1.6943,-1.8476,0;2.1952,-.9822,0;1.512,-1.1644,0;4.2457,.3327,0;5.1122,.8317,0;4.9285,.1489,0;5.5525,-9.2178,0;5.0534,-8.3512,0;2.1926,7.5093,0;3.0594,7.0106,0;5.296,1.5145,0;4.7969,2.3811,0;1.694,6.6425,0;2.5608,6.1438,0;8.5247,-1.6229,0;9.0237,-2.4894,0;9.8903,-1.9903,0;9.3912,-1.1238,0;8.1572,-2.9885,0;7.6581,-2.1219,0;-.9861,4.7233,0;-1.4848,3.8566,0;6.1839,-11.5845,0;6.683,-12.451,0;2.9517,-11.715,0;2.4527,-10.8485,0;7.3709,-7.9027,0;8.2374,-7.4037,0;10.1553,-4.7227,0;9.6563,-3.8561,0;10.7569,-1.4913,0;10.2578,-.6247,0;4.69,-5.8508,0;4.1891,-6.7163,0;-.618,3.3579,0;5.1336,-12.7664,0;5.0546,-7.2172,0;1.1953,5.7757,0;5.4738,-3.3026,0;6.6078,-3.3038,0;3.3192,-10.3494,0;6.8718,-7.0362,0;9.2888,-5.2218,0;3.5628,.5164,0;3.5616,-.6176,0;-2.3516,4.3552,0;7.5496,-11.952,0;2.0852,-12.2141,0;7.8699,-8.7693,0;10.5228,-3.357,0;3.243,-2.1663,0;3.9303,1.882,0;5.0651,-14.2484,0;5.8146,-14.6822,0;11.3744,-.0589,0;11.8066,-.8094,0;2.4962,4.5277,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DuplicatesCHEMBL5187564_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187564_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187564_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187564_p0.sdf