CompChem-Database: details for selected entry

CHEMBL5189089_p0 (2531123)

FormulaC71H106N20O28
MW1687.74
InChIKeyCTXYFCOEFFGFII-PBIOSOEKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms225
Number_Heavy_Atoms119
Number_Rings3
Number_Bonds227
Rotat_Bonds74
Unbranched_Chain2
Chiral_Centers18
ONatoms48
HB_Donor27
HB_Acceptor28
OpenEye_HB_Donors31
OpenEye_HB_Acceptors28
Lipinski_HB_Donors27
Lipinski_HB_Acceptors48
Lipinski_Violations3
XLogP30
XLogP-12.21
logP-6.5742
PSA791.01
MR405.958
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1324.56126
PM7_Total_Energy_ev-22153.56876
PM7_Electronic_Energy_ev-449680.21966
PM7_Dipole_Debye10.41959
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.458
PM7_LUMO_Energy_ev-0.048
PM7_COSMO_Area_square_ang1107.6
PM7_COSMO_Volue_cubic_ang1992.96
PM7_Electron_Affinity_ev0.048
PM7_Ionization_Energy_ev9.458
PM7_Energy_Gap_ev9.41
PM7_Global_Hardness_ev4.705
PM7_Global_Softness_ev0.21253985122210414
PM7_Chemical_Potential_ev-4.753
PM7_Electronigativity_ev4.753
PM7_Back_Donation_Energy_ev-1.17625
PM7_Electrophilicity_ev2.400744845908608
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-amino-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-butanoic acid
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)N
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)N)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/h76-90,118H,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)/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:38,39,37,40,41,42,1,2,3,4,5,6,33,7,8,9,10,34,35,43,44,47,45,46,48,49,51,52,53,50,68,58,69,70,71,11,12,55,59,61,57,60,56,62,66,54,36,17,15,16,18,19,64,63,65,67,23,20,21,25,26,22,24,27,31,13,29,28,30,14,32,75,73,74,76,78,79,81,86,84,87,83,85,88,90,77,80,82,89,91,72,114,115,116,113,117,118,119,96,94,95,97,98,102,99,100,104,105,101,103,106,110,92,108,107,109,93,112,111/E:(1,2)(9,10)(11,12)(14,15)(16,17)/rA:225cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s112;s113;s114;s115;s116;s117;s118;s119;/rC:11.8056,-4.4985,0;8.6727,-8.1948,0;11.3999,-5.4125,0;11.2216,-3.6867,0;7.6783,-8.3005,0;9.0837,-7.2831,0;10.4,-5.5159,0;10.2217,-3.7901,0;7.0889,-7.4862,0;8.4943,-6.4689,0;9.8058,-4.7051,0;7.4939,-6.5663,0;2.2261,.5435,0;.4993,2.5426,0;-.1421,7.3718,0;4.3201,8.6465,0;.0615,-2.8309,0;4.424,-6.132,0;5.8176,-1.464,0;6.8217,-5.0135,0;3.6501,.0533,0;1.3619,4.776,0;1.8482,-5.5275,0;5.295,-3.5286,0;1.7243,7.1426,0;-.7276,-4.9231,0;-3.1253,-6.0415,0;6.5886,-2.7576,0;2.5869,9.3759,0;6.8008,-3.5077,0;-4.8092,-4.3396,0;-3.1072,-2.6557,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.9457,-6.4194,0;8.795,-2.3949,0;9.0187,-.9985,0;1.0829,11.9717,0;6.4924,-.5236,0;-4.3075,-.7691,0;8.8111,-4.8079,0;6.4677,-5.1487,0;.3592,6.5065,0;3.4548,8.1452,0;.1643,-3.8256,0;5.4187,-6.0292,0;5.2312,-.654,0;2.2298,3.5452,0;2.8334,-1.7724,0;-2.0278,-6.9334,0;-5.7011,-5.4371,0;1.3645,3.0439,0;7.8164,-4.9107,0;3.2418,-.8596,0;.8606,5.6412,0;2.8429,-5.4247,0;5.8814,-4.3387,0;2.5896,7.6439,0;.2671,-4.8203,0;-2.1306,-5.9387,0;7.3986,-2.1712,0;2.0856,10.2412,0;6.698,-2.513,0;-4.7064,-5.3343,0;-4.1019,-2.7585,0;8.2087,-1.5849,0;1.5843,11.1064,0;6.5952,-1.5183,0;-4.2047,-1.7638,0;.5008,1.5426,0;-1.1421,7.3702,0;5.1869,8.1478,0;-.8513,-2.4226,0;2.9508,10.7425,0;2.3289,-.4512,0;6.4134,-5.9264,0;4.6448,.1561,0;.8632,3.9092,0;3.8376,-5.3219,0;6.8123,-1.3612,0;7.7136,-3.916,0;1.7258,6.1426,0;6.6914,-3.7523,0;1.2618,-4.7175,0;2.0882,8.5091,0;-1.1359,-5.8359,0;5.7033,-2.6158,0;-3.7117,-5.2315,0;-3.9991,-3.7532,0;3.0362,1.1299,0;-.3675,3.0413,0;.3566,8.2385,0;4.3185,9.6465,0;.8716,-2.2445,0;4.0157,-7.0448,0;5.4092,-2.3768,0;6.2354,-4.2035,0;3.0637,.8633,0;2.3619,4.7775,0;1.4399,-6.4404,0;4.3003,-3.6314,0;.8575,7.6412,0;-1.3139,-4.1131,0;-3.5336,-6.9544,0;5.6758,-2.3493,0;3.5869,9.3775,0;5.9908,-4.0941,0;-5.722,-3.9313,0;-2.6989,-1.7429,0;-2.5208,-3.4657,0;3.0951,4.0466,0;2.4251,-2.6852,0;-1.925,-7.9281,0;-6.6958,-5.5399,0;.719,10.6051,0;7.5899,-1.4155,0;-5.1994,-1.8666,0;12.3029,-4.4471,0;8.9659,-8.5998,0;11.6937,-5.8171,0;11.4264,-3.2306,0;7.4748,-8.7572,0;9.5812,-7.2324,0;10.1972,-5.9729,0;9.9297,-3.3842,0;6.5917,-7.5391,0;8.6998,-6.0131,0;.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;3.4431,-6.368,0;2.4484,-6.4708,0;2.9971,-6.9168,0;8.39,-2.6881,0;9.2001,-2.1017,0;9.0882,-2.7999,0;9.3119,-1.4035,0;8.7255,-.5935,0;9.4237,-.7053,0;1.5156,12.2224,0;.6503,11.721,0;.8323,12.4043,0;6.9898,-.4722,0;5.9951,-.575,0;6.441,-.0263,0;-3.8102,-.7177,0;-4.8049,-.8205,0;-4.3589,-.2718,0;8.8625,-5.3053,0;8.7597,-4.3106,0;6.0627,-5.4419,0;6.8728,-4.8555,0;-.0734,6.2558,0;.7919,6.7572,0;3.7055,7.7126,0;3.2042,8.5778,0;-.333,-3.877,0;.6617,-3.7742,0;5.3673,-5.5318,0;5.4701,-6.5265,0;5.6362,-.3608,0;4.8262,-.9471,0;2.4805,3.1126,0;1.9791,3.9779,0;2.377,-1.5682,0;3.2899,-1.9766,0;-2.5251,-6.9848,0;-1.5304,-6.882,0;-5.6497,-5.9344,0;-5.7525,-4.9397,0;1.6152,2.6113,0;7.8678,-5.4081,0;3.6982,-1.0637,0;.4279,5.3906,0;2.7915,-4.9274,0;5.4763,-4.6319,0;2.8402,7.2112,0;.3185,-5.3176,0;-2.182,-5.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DuplicatesCHEMBL5189089_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189089_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189089_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189089_p0.sdf