CompChem-Database: details for selected entry

CHEMBL5195200_m1 (2537886)

FormulaC66H72N12O20
MW1353.36
InChIKeyQGSVWFXTLXZXFB-HHNJLFQONA-L
Entry_Date2023-09-01
Net_Charge-2
Number_Atoms172
Number_Heavy_Atoms98
Number_Rings9
Number_Bonds180
Rotat_Bonds44
Unbranched_Chain3
Chiral_Centers12
ONatoms32
HB_Donor14
HB_Acceptor20
OpenEye_HB_Donors12
OpenEye_HB_Acceptors24
Lipinski_HB_Donors12
Lipinski_HB_Acceptors32
Lipinski_Violations3
XLogP30
XLogP0.03
logP1.6166
PSA468.92
MR339.073
ABS0.11
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-743.85542
PM7_Total_Energy_ev-17220.99545
PM7_Electronic_Energy_ev-310722.37807
PM7_Dipole_Debye13.06624
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-4.03
PM7_LUMO_Energy_ev2.457
PM7_COSMO_Area_square_ang906.02
PM7_COSMO_Volue_cubic_ang1568.76
PM7_Electron_Affinity_ev-2.457
PM7_Ionization_Energy_ev4.03
PM7_Energy_Gap_ev6.487
PM7_Global_Hardness_ev3.2435
PM7_Global_Softness_ev0.3083089255433945
PM7_Chemical_Potential_ev-0.7865
PM7_Electronigativity_ev0.7865
PM7_Back_Donation_Energy_ev-0.810875
PM7_Electrophilicity_ev0.09535721442885771
OPENEYE_Name(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[[1-[2-[[4-[2-[4-[[(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-carboxylato-6-[(1~{R},2~{R})-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-tetrahydropyran-2-yl]oxymethyl]triazol-1-yl]ethylcarbamoyl]benzoyl]amino]ethyl]triazol-4-yl]methoxy]-6-[(1~{R},2~{R})-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-tetrahydropyran-2-carboxylate
SMILESc1ccc(cc1)c2ccc(cc2)C(=O)NCC(C(C3C(C(CC(O3)(C(=O)[O-])OCc4cn(nn4)CCNC(=O)c5ccc(cc5)C(=O)NCCn6cc(nn6)COC7(CC(C(C(O7)C(C(CNC(=O)c8ccc(cc8)c9ccccc9)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)O
Canonical_SMILESCC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@@H]([C@@H](CNC(=O)c1ccc(cc1)c1ccccc1)O)O)(OCc1nnn(c1)CCNC(=O)c1ccc(cc1)C(=O)NCCn1nnc(c1)CO[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CNC(=O)c1ccc(cc1)c1ccccc1)O)O)NC(=O)C)C(=O)O)C(=O)O
InChI1/C66H74N12O20/c1-37(79)71-53-49(81)29-65(63(91)92,97-57(53)55(85)51(83)31-69-61(89)45-17-13-41(14-18-45)39-9-5-3-6-10-39)95-35-47-33-77(75-73-47)27-25-67-59(87)43-21-23-44(24-22-43)60(88)68-26-28-78-34-48(74-76-78)36-96-66(64(93)94)30-50(82)54(72-38(2)80)58(98-66)56(86)52(84)32-70-62(90)46-19-15-42(16-20-46)40-11-7-4-8-12-40/h3-24,33-34,49-58,81-86H,25-32,35-36H2,1-2H3,(H,67,87)(H,68,88)(H,69,89)(H,70,90)(H,71,79)(H,72,80)(H,91,92)(H,93,94)/p-2/fC66H72N12O20/h67-72H/q-2
InChI_3D1S/C66H74N12O20/c1-37(79)71-53-49(81)29-65(63(91)92,97-57(53)55(85)51(83)31-69-61(89)45-17-13-41(14-18-45)39-9-5-3-6-10-39)95-35-47-33-77(75-73-47)27-25-67-59(87)43-21-23-44(24-22-43)60(88)68-26-28-78-34-48(74-76-78)36-96-66(64(93)94)30-50(82)54(72-38(2)80)58(98-66)56(86)52(84)32-70-62(90)46-19-15-42(16-20-46)40-11-7-4-8-12-40/h3-24,33-34,49-58,81-86H,25-32,35-36H2,1-2H3,(H,67,87)(H,68,88)(H,69,89)(H,70,90)(H,71,79)(H,72,80)(H,91,92)(H,93,94)/t49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,65+,66+/m0/s1
AuxInfo1/1/N:53,54,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,59,60,57,58,43,44,61,62,23,24,55,56,41,42,25,26,27,28,31,32,29,30,33,34,47,48,65,66,45,46,63,64,49,50,37,38,35,36,39,40,51,52,73,74,75,76,77,78,67,68,69,70,71,72,87,88,91,92,95,96,93,94,83,84,81,82,79,85,80,86,97,98,89,90/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68)(69,70)(71,72)(73,74)(75,76)(77,78)(79,80)(81,82)(83,84)(85,86)(87,88)(89,90)(91,92,93,94)(95,96)(97,98)/gE:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:170cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNO-O-OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d11;s12;d13;s14;;;d19;s20;;;d7s8;d9s10;s11d12s25;s13d14s26;s15d16;s17d18;s19d20;s21d22;d23;d24;s29;s30;s31;s32;;;;;;;;;s43s45;s44s46;s45;s46;s39s43;s40s44;s41;s42;s33;s34;;;s57;s58;;;s49;s50;s61s63;s62s64;s33;s34;d67;d68;s23s57s69;s24s58s70;s37s59;s38s60;s35s61;s36s62;s41s45;s42s46;s39;s40;d35;d36;d37;d38;d39;d40;d41;d42;s49s51;s50s52;s47;s48;s63;s64;s65;s66;s51s55;s52s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s53;s53;s53;s54;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s64;s65;s66;s73;s74;s75;s76;s77;s78;s91;s92;s93;s94;s95;s96;/rC:-13.5205,-4.6715,0;.5936,27.4454,0;-12.9388,-3.858,0;-13.1122,-5.5843,0;-.0023,26.6423,0;1.5877,27.3366,0;-11.9386,-3.9585,0;-12.1121,-5.6848,0;.3999,25.7211,0;1.9899,26.4153,0;-9.9435,-4.159,0;-10.1169,-5.8853,0;1.2022,23.8834,0;2.7923,24.5777,0;-8.9433,-4.2594,0;-9.1167,-5.9858,0;1.6045,22.9622,0;3.1945,23.6564,0;.7982,5.5883,0;2.5332,5.5909,0;.7966,6.5935,0;2.5316,6.5961,0;;1.5978,12.192,0;-11.5202,-4.8724,0;1.3981,25.6029,0;-10.5252,-4.9724,0;1.7982,24.6865,0;-8.5249,-5.1734,0;2.6026,22.844,0;1.6664,5.0921,0;1.6634,7.1025,0;.3065,-.9518,0;1.2913,13.1438,0;-7.5299,-5.2733,0;3.0028,21.9276,0;1.668,4.0921,0;1.6618,8.1025,0;-2.1523,-2.6549,0;2.1587,16.0063,0;-1.4941,-7.0994,0;7.0344,17.3469,0;-.5563,-3.8166,0;3.7537,14.8432,0;-1.3158,-5.3765,0;5.0057,16.0443,0;-.4888,-4.8143,0;4.7241,15.0847,0;-2.2196,-4.9364,0;4.3098,16.7697,0;-1.46,-3.3765,0;3.0578,15.5685,0;-2.0806,-7.9093,0;7.6256,18.1535,0;-.2823,-1.76,0;1.8801,13.952,0;.8058,1.5908,0;.792,10.6012,0;.8042,2.5908,0;.7935,9.6012,0;-5.9508,-4.5616,0;2.8093,20.2064,0;-3.9608,-4.7615,0;3.6096,18.3735,0;-4.9558,-4.6615,0;3.2094,19.2899,0;1.308,-.9518,0;.2898,13.1438,0;1.6198,0,0;-.022,12.192,0;.8073,.5908,0;.7905,11.6012,0;.8027,3.5908,0;.7951,8.6012,0;-6.9458,-4.4616,0;2.4092,21.1228,0;-1.9023,-6.1865,0;6.0403,17.4557,0;-1.8735,-1.6946,0;1.3301,15.4466,0;-7.1189,-6.185,0;3.9965,21.8159,0;2.5348,3.5934,0;2.5271,8.6038,0;-3.1234,-2.8937,0;2.0883,17.0038,0;-.4994,-7.2023,0;7.4373,16.4317,0;-2.2963,-3.9342,0;3.3323,16.5355,0;.2256,-6.4119,0;6.4637,14.8944,0;-4.0608,-5.7565,0;4.526,18.7736,0;-4.8559,-3.6665,0;2.293,18.8898,0;-.8712,-2.5683,0;2.469,14.7603,0;-14.018,-4.6215,0;.3936,27.9036,0;-13.1449,-3.4025,0;-13.4048,-5.9898,0;-.4991,26.6989,0;1.8839,27.7394,0;-11.6478,-3.5518,0;-11.9079,-6.1413,0;.1019,25.3196,0;2.487,26.361,0;-10.1496,-3.7034,0;-10.4095,-6.2907,0;.7055,23.94,0;3.0885,24.9805,0;-8.6525,-3.8527,0;-8.9126,-6.4422,0;1.3065,22.5607,0;3.6915,23.6021,0;.3659,5.337,0;2.9662,5.341,0;.3625,6.8415,0;2.965,6.8455,0;-.4756,.1543,0;2.0734,12.0377,0;-.0591,-3.8695,0;-.4183,-3.336,0;3.9565,14.3861,0;3.3385,14.5645,0;-.9676,-5.7353,0;5.454,15.8228,0;-.0036,-4.6935,0;4.7578,14.5859,0;-2.3561,-5.4174,0;4.7258,17.0471,0;-1.6756,-8.2026,0;-2.4855,-7.6161,0;-2.3738,-8.3143,0;8.0289,17.8578,0;7.2224,18.4491,0;7.9212,18.5567,0;-.6865,-1.4656,0;.1218,-2.0545,0;1.476,14.2465,0;2.2842,13.6576,0;1.3058,1.5916,0;.3058,1.59,0;.292,10.6004,0;1.292,10.602,0;1.3042,2.5916,0;.3042,2.59,0;1.2935,9.602,0;.2935,9.6004,0;-6.0008,-5.0591,0;-5.9008,-4.0641,0;3.2675,20.4064,0;2.3511,20.0063,0;-3.9108,-4.264,0;3.1513,18.1734,0;-5.0058,-5.159,0;3.6677,19.49,0;.3693,3.8401,0;.3624,8.3505,0;-7.1513,-4.0058,0;1.9123,21.1787,0;-2.3997,-6.135,0;5.8389,17.9133,0;.723,-6.4633,0;6.6652,14.4368,0;-4.5166,-5.962,0;4.5819,19.2705,0;-5.2617,-3.3745,0;1.8906,19.1866,0;
DuplicatesCHEMBL5195200_m1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195200_m1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195200_m1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195200_m1.sdf