CompChem-Database: details for selected entry

CHEMBL5189089_p7 (2531124)

FormulaC71H106N20O28
MW1687.74
InChIKeyCTXYFCOEFFGFII-BXPWVZGJNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms226
Number_Heavy_Atoms119
Number_Rings3
Number_Bonds228
Rotat_Bonds74
Unbranched_Chain2
Chiral_Centers18
ONatoms48
HB_Donor27
HB_Acceptor28
OpenEye_HB_Donors31
OpenEye_HB_Acceptors28
Lipinski_HB_Donors26
Lipinski_HB_Acceptors48
Lipinski_Violations3
XLogP30
XLogP-11.84
logP-7.9913
PSA792.63
MR407.215
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1312.39267
PM7_Total_Energy_ev-22152.88427
PM7_Electronic_Energy_ev-440551.6739
PM7_Dipole_Debye17.33473
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.433
PM7_LUMO_Energy_ev-0.276
PM7_COSMO_Area_square_ang1123.76
PM7_COSMO_Volue_cubic_ang1984.03
PM7_Electron_Affinity_ev0.276
PM7_Ionization_Energy_ev9.433
PM7_Energy_Gap_ev9.157
PM7_Global_Hardness_ev4.5785
PM7_Global_Softness_ev0.21841214371519058
PM7_Chemical_Potential_ev-4.8545
PM7_Electronigativity_ev4.8545
PM7_Back_Donation_Energy_ev-1.144625
PM7_Electrophilicity_ev2.573568881729824
OPENEYE_Name(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-4-amino-2-[[(2~{S},3~{R})-2-azaniumyl-3-hydroxy-butanoyl]amino]-4-oxo-butanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]propanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoate
SMILESc1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])C(C)O)CO)CO)CC(=O)N)C)NC(=O)C(C(C)O)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CO)NC(=O)C3CCCN3C(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)[NH3+]
Canonical_SMILESOC[C@@H](C(=O)NCC(=O)N[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[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CO)CO)CC(=O)N)C)Cc1ccccc1)[C@H](O)C)Cc1ccccc1)C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])CC(=O)N)CC(=O)N)CO
InChI1/C71H106N20O28/c1-31(2)54(88-52(103)26-77-59(106)43(27-92)86-66(113)47-18-13-19-91(47)70(117)46(30-95)87-62(109)41(23-49(73)100)80-60(107)42(24-50(74)101)81-67(114)53(75)33(4)96)68(115)83-39(21-37-16-11-8-12-17-37)63(110)89-55(34(5)97)69(116)82-38(20-36-14-9-7-10-15-36)58(105)76-25-51(102)78-32(3)57(104)79-40(22-48(72)99)61(108)84-44(28-93)64(111)85-45(29-94)65(112)90-56(35(6)98)71(118)119/h7-12,14-17,31-35,38-47,53-56,92-98H,13,18-30,75H2,1-6H3,(H2,72,99)(H2,73,100)(H2,74,101)(H,76,105)(H,77,106)(H,78,102)(H,79,104)(H,80,107)(H,81,114)(H,82,116)(H,83,115)(H,84,108)(H,85,111)(H,86,113)(H,87,109)(H,88,103)(H,89,110)(H,90,112)(H,118,119)/f/h75-90H,72-74H2
InChI_3D1S/C71H106N20O28/c1-31(2)54(88-52(103)26-77-59(106)43(27-92)86-66(113)47-18-13-19-91(47)70(117)46(30-95)87-62(109)41(23-49(73)100)80-60(107)42(24-50(74)101)81-67(114)53(75)33(4)96)68(115)83-39(21-37-16-11-8-12-17-37)63(110)89-55(34(5)97)69(116)82-38(20-36-14-9-7-10-15-36)58(105)76-25-51(102)78-32(3)57(104)79-40(22-48(72)99)61(108)84-44(28-93)64(111)85-45(29-94)65(112)90-56(35(6)98)71(118)119/h7-12,14-17,31-35,38-47,53-56,92-98H,13,18-30,75H2,1-6H3,(H2,72,99)(H2,73,100)(H2,74,101)(H,76,105)(H,77,106)(H,78,102)(H,79,104)(H,80,107)(H,81,114)(H,82,116)(H,83,115)(H,84,108)(H,85,111)(H,86,113)(H,87,109)(H,88,103)(H,89,110)(H,90,112)(H,118,119)/p+1/t32-,33+,34+,35+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,53-,54-,55-,56-/m0/s1
AuxInfo1/1/N:38,39,37,40,41,42,1,2,3,4,5,6,33,7,8,9,10,34,35,43,44,47,45,46,48,49,51,52,53,50,68,58,69,70,71,11,12,55,59,61,57,60,56,62,66,54,36,17,15,16,18,19,64,63,65,67,23,20,21,25,26,22,24,27,31,13,29,28,30,14,32,75,73,74,76,78,79,81,86,84,87,83,85,88,90,77,80,82,89,91,72,114,115,116,113,117,118,119,96,94,95,97,98,102,99,100,104,105,101,103,106,110,92,108,107,109,93,111,112/E:(1,2)(9,10)(11,12)(14,15)(16,17)(118,119)/F:m/E:m/rA:225cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOOOO-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;;;;;;;;;s33;s33;s13s34;;;;;;;s11;s12;s15;s16;s17;s18;s19;;;;;s14s50;s20s43;s21s51;s22s45;s23s37;s24s44;s25s46;s26s47;s27s52;s28;s29;s30;s31s53;s32;s38s39s63;s40s64;s41s65;s42s67;s14s35s36;s15;s16;s17;s64;s13s56;s20s48;s21s49;s22s54;s18s58;s19s63;s30s55;s25s57;s28s59;s23s61;s29s60;s26s62;s24s65;s27s66;s31s67;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;d30;d31;d32;s32;s50;s51;s52;s53;s69;s70;s71;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s33;s33;s34;s34;s35;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;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;s69;s70;s71;s73;s73;s74;s74;s75;s75;s76;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;s90;s91;s113;s114;s115;s116;s117;s118;s119;s76;/rC:7.8238,10.8213,0;11.1748,7.3215,0;8.6908,10.3229,0;6.9558,10.3247,0;11.1766,6.3215,0;10.3107,7.825,0;8.6897,9.3177,0;6.9547,9.3195,0;10.3055,5.8198,0;9.4396,7.3233,0;7.8217,8.8109,0;9.4326,6.3182,0;1.8142,1.8173,0;.4981,3.2926,0;1.1247,8.1237,0;-2.6051,6.6539,0;10.6776,-.6921,0;8.6818,3.31,0;4.1838,5.1808,0;7.8185,5.8109,0;2.4496,3.1826,0;-.3713,5.5233,0;7.8132,.8109,0;6.183,4.4466,0;-.741,7.8888,0;8.6765,-1.69,0;7.8078,-4.1891,0;5.5505,5.8133,0;-2.4761,9.8861,0;6.3186,5.9465,0;5.9402,-5.6871,0;3.4393,-6.5505,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.8142,1.812,0;5.4189,8.0455,0;4.0533,8.413,0;-2.3455,12.1184,0;3.3186,5.9497,0;4.4372,-8.5515,0;7.8206,7.8109,0;7.9162,5.4448,0;.626,7.2569,0;-2.1064,7.5207,0;9.6776,-.6911,0;8.6829,4.31,0;3.3173,4.6817,0;-1.2355,4.2899,0;4.1806,2.1808,0;8.8089,-3.1902,0;7.9402,-5.6892,0;-.3687,3.7913,0;7.8195,6.8109,0;3.3151,2.6817,0;.1274,6.3901,0;7.8142,1.8109,0;7.0496,4.9457,0;-1.6077,8.3875,0;8.6776,-.69,0;7.8089,-3.1891,0;5.0514,6.6799,0;-3.3428,10.3848,0;5.3186,5.9475,0;6.9402,-5.6882,0;4.4393,-6.5515,0;4.5524,7.5464,0;-2.8442,11.2516,0;4.3186,5.9486,0;4.4382,-7.5515,0;.5008,1.5426,0;2.1247,8.1252,0;-3.6051,6.6524,0;11.1785,.1733,0;-3.8415,9.518,0;2.8142,1.8162,0;8.684,5.31,0;2.4507,4.1826,0;.13,4.6581,0;7.8153,2.8109,0;4.1849,6.1808,0;6.8195,6.812,0;-.7394,6.8888,0;6.5505,5.8123,0;8.6786,.31,0;-2.4745,8.8861,0;7.81,-2.1891,0;5.3176,4.9475,0;6.9413,-4.6882,0;5.4393,-6.5526,0;1.3151,2.6838,0;1.3634,3.7939,0;.6234,8.9889,0;-2.1038,5.7886,0;11.1767,-1.5587,0;9.5473,2.8091,0;5.0493,4.6799,0;6.9519,5.3118,0;1.5831,2.6836,0;-1.3713,5.5218,0;6.9466,.3118,0;6.182,3.4466,0;.1243,8.3901,0;9.542,-2.1909,0;8.6733,-4.69,0;5.0496,4.9478,0;-1.6108,10.3875,0;6.8177,5.0799,0;5.4411,-4.8205,0;2.9384,-7.416,0;2.9402,-5.6839,0;-2.1022,4.7886,0;5.0461,1.6799,0;9.8089,-3.1912,0;8.9402,-5.6903,0;-3.711,11.7503,0;4.3197,6.9486,0;5.4382,-7.5526,0;7.8243,11.3213,0;11.608,7.571,0;9.1237,10.573,0;6.5234,10.5758,0;11.6097,6.0716,0;10.312,8.325,0;9.1232,9.0685,0;6.5207,9.0713,0;10.3065,5.3198,0;9.0076,7.575,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.8137,1.312,0;6.8148,2.312,0;6.3142,1.8125,0;5.6685,7.6122,0;5.1694,8.4788,0;5.8522,8.2951,0;4.4866,8.6625,0;3.62,8.1635,0;3.8038,8.8463,0;-2.7789,12.3677,0;-1.9121,11.8691,0;-2.0962,12.5518,0;3.3192,6.4497,0;3.3181,5.4497,0;2.8186,5.9502,0;3.9372,-8.551,0;4.9372,-8.5521,0;4.4366,-9.0515,0;8.3206,7.8104,0;7.3206,7.8114,0;8.1657,5.0115,0;7.6666,5.8781,0;.1926,7.5062,0;1.0594,7.0076,0;-2.5398,7.77,0;-1.673,7.2713,0;9.677,-1.1911,0;9.6781,-.1911,0;8.1829,4.3105,0;9.1829,4.3095,0;3.5668,4.2484,0;3.0677,5.115,0;-1.4848,3.8566,0;-.9861,4.7233,0;3.9302,1.7481,0;4.4311,2.6135,0;8.8084,-3.6902,0;8.8094,-2.6902,0;7.9397,-6.1892,0;7.9407,-5.1892,0;-.618,3.3579,0;8.3195,6.8104,0;3.5656,3.1145,0;.5608,6.1408,0;8.3142,1.8104,0;7.2991,4.5124,0;-1.3584,8.8209,0;8.1776,-.6895,0;7.3089,-3.1886,0;5.4847,6.9294,0;-3.7762,10.6342,0;5.3192,6.4475,0;6.9397,-6.1882,0;4.4398,-6.0515,0;4.1191,7.2969,0;-2.4108,11.0023,0;4.3181,5.4486,0;3.9382,-7.551,0;2.3754,7.6926,0;2.3741,8.5586,0;-3.8558,7.085,0;-3.8544,6.219,0;10.929,.6066,0;11.6785,.1728,0;-4.2749,9.7674,0;-3.4081,9.2687,0;3.0638,1.3829,0;9.1172,5.5595,0;2.018,4.4331,0;.63,4.6588,0;7.3825,3.0614,0;3.7521,6.4313,0;6.57,7.2452,0;-1.1721,6.6381,0;6.801,6.245,0;9.1119,.5595,0;-2.9072,8.6355,0;7.3772,-1.9386,0;4.8843,4.698,0;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DuplicatesCHEMBL5189089_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189089_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189089_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189089_p7.sdf