CompChem-Database: details for selected entry

CHEMBL5188873 (2530884)

FormulaC58H82N8O13
MW1099.33
InChIKeyDASHUKGLLYFZSN-PUDIAJQANA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms161
Number_Heavy_Atoms79
Number_Rings4
Number_Bonds164
Rotat_Bonds39
Unbranched_Chain2
Chiral_Centers8
ONatoms21
HB_Donor7
HB_Acceptor11
OpenEye_HB_Donors8
OpenEye_HB_Acceptors10
Lipinski_HB_Donors7
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP4.1
logP6.0684
PSA296.41
MR299.989
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-600.16706
PM7_Total_Energy_ev-13563.63725
PM7_Electronic_Energy_ev-224997.13886
PM7_Dipole_Debye12.46612
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.943
PM7_LUMO_Energy_ev-0.227
PM7_COSMO_Area_square_ang871.24
PM7_COSMO_Volue_cubic_ang1407.56
PM7_Electron_Affinity_ev0.227
PM7_Ionization_Energy_ev8.943
PM7_Energy_Gap_ev8.716
PM7_Global_Hardness_ev4.358
PM7_Global_Softness_ev0.22946305644791187
PM7_Chemical_Potential_ev-4.585
PM7_Electronigativity_ev4.585
PM7_Back_Donation_Energy_ev-1.0895
PM7_Electrophilicity_ev2.411912000917852
OPENEYE_Name(2~{S})-1-[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(3~{S},4~{S})-4-[[(2~{S})-5-amino-2-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]-methyl-amino]-5-oxo-pentanoyl]amino]-3-hydroxy-5-phenyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]-methyl-amino]-3-(4-~{tert}-butoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESc1ccc(cc1)CC(C(CC(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N2CCCC2C(=O)O)Cc3ccc(cc3)OC(C)(C)C)C)CC(C)C)O)NC(=O)C(CCC(=O)N)N(C(=O)C(C(C)C)NC(=O)OCc4ccccc4)C
Canonical_SMILESCC(C[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1ccc(cc1)OC(C)(C)C)C)C)NC(=O)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](N(C(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)C)CCC(=O)N)O)C
InChI1/C58H82N8O13/c1-35(2)30-43(51(70)60-37(5)53(72)65(10)46(54(73)66-29-17-22-45(66)56(75)76)32-39-23-25-41(26-24-39)79-58(6,7)8)61-49(69)33-47(67)42(31-38-18-13-11-14-19-38)62-52(71)44(27-28-48(59)68)64(9)55(74)50(36(3)4)63-57(77)78-34-40-20-15-12-16-21-40/h11-16,18-21,23-26,35-37,42-47,50,67H,17,22,27-34H2,1-10H3,(H2,59,68)(H,60,70)(H,61,69)(H,62,71)(H,63,77)(H,75,76)/f/h60-63,75H,59H2
InChI_3D1S/C58H82N8O13/c1-35(2)30-43(51(70)60-37(5)53(72)65(10)46(54(73)66-29-17-22-45(66)56(75)76)32-39-23-25-41(26-24-39)79-58(6,7)8)61-49(69)33-47(67)42(31-38-18-13-11-14-19-38)62-52(71)44(27-28-48(59)68)64(9)55(74)50(36(3)4)63-57(77)78-34-40-20-15-12-16-21-40/h11-16,18-21,23-26,35-37,42-47,50,67H,17,22,27-34H2,1-10H3,(H2,59,68)(H,60,70)(H,61,69)(H,62,71)(H,63,77)(H,75,76)/t37-,42-,43-,44-,45-,46+,47-,50-/m0/s1
AuxInfo1/1/N:33,34,35,36,32,37,38,39,41,40,1,2,3,4,5,6,28,7,8,9,10,29,11,12,13,14,47,45,30,48,43,42,46,44,54,55,52,15,16,17,18,56,50,51,31,49,57,21,22,53,23,24,25,20,26,19,27,58,60,62,61,63,64,66,65,59,77,69,70,71,72,73,68,74,67,76,75,79,78/E:(1,2)(3,4)(6,7,8)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)(75,76)/F:33,34,35,36,32,37,38,39,41,40,1,2,3,4,5,6,28,7,8,9,10,29,11,12,13,14,47,45,30,48,43,42,46,44,54,55,52,15,16,17,18,56,50,51,31,49,57,21,22,53,23,24,25,20,26,19,27,58,60,62,61,63,64,66,65,59,77,69,70,71,72,73,68,74,76,67,75,79,78/E:(1,2)(3,4)(6,7,8)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/rA:161cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;;;;;;;;;;;s28;s28;s19s29;;;;;;;;;;;s16;s15;s17;s21;s22;s45;;s20s42;s23s48;s24s47;s25s32;s26;s33s34s48;s35s36s53;s43;s46s56;s37s38s39;s20s30s31;s21;s22s50;s23s52;s24s56;s27s53;s25s40s49;s26s41s51;d19;d20;d21;d22;d23;d24;d25;d26;d27;s19;s57;s18s58;s27s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s60;s60;s61;s62;s63;s64;s76;s77;/rC:-1.9896,11.3472,0;-10.5643,.0167,0;-2.855,11.8484,0;-1.9852,10.3472,0;-11.0681,.8805,0;-9.5642,.0153,0;-3.7248,11.3445,0;-2.855,9.8433,0;-10.5668,1.7518,0;-9.063,.8866,0;3.0906,5.0466,0;3.9604,3.5454,0;3.9604,5.5505,0;4.8302,4.0493,0;-3.7292,10.3393,0;3.0951,4.0466,0;-9.5617,1.7593,0;4.8346,5.0544,0;2.9108,.2372,0;.4993,2.5426,0;-8.8433,10.6886,0;-3.2381,6.001,0;-2.3702,4.7703,0;-6.4741,8.5941,0;-.1368,3.9077,0;-8.2031,6.5915,0;-9.0657,4.3581,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1394,5.6382,0;-4.4646,2.401,0;-5.8312,2.765,0;-10.4349,6.4541,0;-10.7989,5.0875,0;5.6968,7.5558,0;6.6983,6.5573,0;4.6983,6.5542,0;1.3619,4.776,0;-9.0714,8.0902,0;2.2298,3.5452,0;-5.2434,9.462,0;-9.063,2.6261,0;-8.342,9.8233,0;-3.7394,6.8663,0;-7.8407,8.9581,0;-4.1007,3.7676,0;1.3645,3.0439,0;-3.2354,4.2689,0;-7.3393,8.0928,0;-.6381,4.7729,0;-9.0683,6.0902,0;-4.9659,3.2663,0;-9.9336,5.5888,0;-4.742,8.5968,0;-4.2407,7.7315,0;5.6983,6.5558,0;.5008,1.5426,0;-9.8433,10.6871,0;-3.7367,5.1342,0;-1.5034,4.2716,0;-5.6073,8.0954,0;-8.567,5.2249,0;.8632,3.9092,0;-8.2046,7.5915,0;3.7208,.8236,0;-.3675,3.0413,0;-8.3446,11.5554,0;-2.2381,6.0025,0;-2.3717,5.7703,0;-6.4756,9.5941,0;-.6355,3.0409,0;-7.3363,6.0928,0;-10.0657,4.3566,0;3.0136,-.7575,0;-3.3755,8.2328,0;5.6998,5.5558,0;-8.5644,3.4928,0;-1.557,11.5979,0;-10.8136,-.4167,0;-2.855,12.3484,0;-1.5515,10.0985,0;-11.5681,.879,0;-9.3142,-.4177,0;-4.1574,11.5951,0;-2.8527,9.3433,0;-10.8188,2.1837,0;-8.563,.8859,0;2.6569,5.2953,0;3.9605,3.0454,0;3.9581,6.0505,0;5.2628,3.7987,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.5721,5.3875,0;-.7068,5.8888,0;-1.3901,6.0708,0;-4.032,2.6517,0;-4.8972,2.1504,0;-4.214,1.9684,0;-5.5805,2.3323,0;-6.0819,3.1976,0;-6.2638,2.5143,0;-10.8676,6.2034,0;-10.0023,6.7048,0;-10.6856,6.8867,0;-10.5482,4.6549,0;-11.2315,4.8369,0;-11.0495,5.5201,0;5.1968,7.555,0;6.1968,7.5565,0;5.696,8.0557,0;6.6975,7.0573,0;6.6991,6.0573,0;7.1983,6.558,0;4.6991,6.0542,0;4.6975,7.0542,0;4.1983,6.5535,0;.9285,5.0253,0;1.7953,4.5266,0;1.6112,5.2094,0;-9.3207,7.6568,0;-8.8221,8.5236,0;-9.5048,8.3395,0;2.4805,3.1126,0;1.9791,3.9779,0;-5.676,9.2114,0;-5.494,9.8947,0;-9.4964,2.8754,0;-8.6297,2.3767,0;-7.9094,10.074,0;-8.7746,9.5727,0;-4.172,6.6156,0;-3.3068,7.1169,0;-8.2733,8.7074,0;-7.408,9.2087,0;-4.3513,4.2002,0;-3.85,3.335,0;1.6152,2.6113,0;-2.9848,3.8363,0;-7.0887,7.6602,0;-.2055,5.0236,0;-9.319,6.5228,0;-5.2166,3.6989,0;-9.6829,5.1562,0;-4.3094,8.8474,0;-4.6733,7.4809,0;-10.0927,10.2537,0;-10.094,11.1197,0;-4.2367,5.1334,0;-1.5026,3.7716,0;-5.6065,7.5954,0;-8.067,5.2257,0;3.47,-.9616,0;-2.9421,7.9835,0;
DuplicatesCHEMBL5188873
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188873.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188873.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188873.sdf