CompChem-Database: details for selected entry

CHEMBL5185356_s0_p0 (2527136)

FormulaC52H68Cl4N6O13S2
MW1191.07
InChIKeyOPWVGEUBXJEABG-LSSLECHXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms77
Number_Rings6
Number_Bonds150
Rotat_Bonds36
Unbranched_Chain13
Chiral_Centers2
ONatoms19
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors15
Lipinski_HB_Donors4
Lipinski_HB_Acceptors19
Lipinski_Violations2
XLogP30
XLogP4.33
logP8.6612
PSA238.39
MR300.186
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-453.98193
PM7_Total_Energy_ev-13679.62328
PM7_Electronic_Energy_ev-215057.51184
PM7_Dipole_Debye5.17594
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.909
PM7_LUMO_Energy_ev-0.517
PM7_COSMO_Area_square_ang842.92
PM7_COSMO_Volue_cubic_ang1441.58
PM7_Electron_Affinity_ev0.517
PM7_Ionization_Energy_ev8.909
PM7_Energy_Gap_ev8.392
PM7_Global_Hardness_ev4.196
PM7_Global_Softness_ev0.23832221163012393
PM7_Chemical_Potential_ev-4.713
PM7_Electronigativity_ev4.713
PM7_Back_Donation_Energy_ev-1.049
PM7_Electrophilicity_ev2.646850452812202
OPENEYE_Name~{N}-[2-[2-[2-[2-[[3-[(2~{R},4~{R})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]acetamide
SMILESc1cc(cc(c1)S(=O)(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)C3c4cc(cc(c4CN(C3)C)Cl)Cl)C5c6cc(cc(c6CN(C5)C)Cl)Cl
Canonical_SMILESO=C(COCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@H]1CN(C)Cc2c1cc(Cl)cc2Cl)NCCOCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c1cc(Cl)cc2Cl
InChI1/C52H68Cl4N6O13S2/c1-61-31-45(43-27-39(53)29-49(55)47(43)33-61)37-5-3-7-41(25-37)76(65,66)59-11-15-71-19-23-73-21-17-69-13-9-57-51(63)35-75-36-52(64)58-10-14-70-18-22-74-24-20-72-16-12-60-77(67,68)42-8-4-6-38(26-42)46-32-62(2)34-48-44(46)28-40(54)30-50(48)56/h3-8,25-30,45-46,59-60H,9-24,31-36H2,1-2H3,(H,57,63)(H,58,64)/f/h57-58H
InChI_3D1S/C52H68Cl4N6O13S2/c1-61-31-45(43-27-39(53)29-49(55)47(43)33-61)37-5-3-7-41(25-37)76(65,66)59-11-15-71-19-23-73-21-17-69-13-9-57-51(63)35-75-36-52(64)58-10-14-70-18-22-74-24-20-72-16-12-60-77(67,68)42-8-4-6-38(26-42)46-32-62(2)34-48-44(46)28-40(54)30-50(48)56/h3-8,25-30,45-46,59-60H,9-24,31-36H2,1-2H3,(H,57,63)(H,58,64)/t45-,46+
AuxInfo1/1/N:33,34,1,2,3,4,5,6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,7,8,9,10,11,12,29,30,27,28,35,36,13,14,21,22,19,20,15,16,31,32,17,18,23,24,25,26,74,75,76,77,55,56,57,58,53,54,59,60,61,62,63,64,66,67,68,69,70,71,65,72,73/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)(76,77)/gE:(1,2)/F:m/E:m/CRV:76.6,77.6/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;s9d11;s10d12;s11d17;s12d18;;;s17;s18;;;s13s15s29;s14s16s30;;;s25;s26;;;;;s37;s38;s39;s40;;;;;s45;s46;s47;s48;s27s29s33;s28s30s34;s25s37;s26s38;s39;s40;d25;d26;;;;;s35s36;s41s45;s42s46;s43s47;s44s48;s49s51;s50s52;s19s57d61d62;s20s58d63d64;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;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;s48;s49;s49;s50;s50;s51;s51;s52;s52;s55;s56;s57;s58;/rC:5.3483,-2.4535,0;-28.1771,-8.2065,0;4.7068,-1.6864,0;-27.8281,-7.2694,0;5.0002,-3.3965,0;-27.5345,-8.9795,0;3.3725,-2.7956,0;-26.2004,-7.8704,0;.8707,-.4993,0;-27.105,-3.9533,0;0,1.0089,0;-26.2386,-2.4427,0;3.7207,-1.8526,0;-26.8429,-7.0974,0;1.7371,0,0;-26.238,-4.4515,0;1.7414,1.0089,0;-25.3635,-3.9482,0;4.0105,-3.5724,0;-26.5429,-8.8154,0;;-27.1109,-2.9496,0;.8707,1.5185,0;-25.3605,-2.9394,0;-8.8556,-8.4162,0;-12.798,-9.0928,0;2.6125,1.5125,0;-24.4904,-4.4483,0;3.4805,-.0073,0;-25.3682,-5.9625,0;2.6039,-.5053,0;-26.2393,-5.4548,0;4.3535,1.4968,0;-23.6291,-5.9614,0;-9.8412,-8.5854,0;-11.8124,-8.9236,0;-7.5237,-7.309,0;-14.4228,-8.4929,0;2.3323,-5.6177,0;-24.2788,-10.1842,0;-6.5381,-7.1399,0;-15.4084,-8.662,0;1.3467,-5.7868,0;-23.2932,-10.0151,0;-4.5669,-6.8016,0;-17.3796,-9.0003,0;-.6245,-6.1251,0;-21.322,-9.6768,0;-3.5813,-6.6325,0;-18.3652,-9.1694,0;-1.6101,-6.2942,0;-20.3364,-9.5077,0;3.4848,1.0014,0;-24.4939,-5.4593,0;-8.5093,-7.4781,0;-13.4372,-8.3238,0;3.3179,-5.4486,0;-25.2644,-10.3533,0;-8.2163,-9.1852,0;-13.1443,-10.0309,0;4.6023,-4.8568,0;2.7261,-4.1641,0;-26.6726,-10.2236,0;-25.1346,-8.9451,0;-10.8268,-8.7545,0;-5.5525,-6.9707,0;-16.394,-8.8312,0;.3611,-5.956,0;-22.3076,-9.8459,0;-2.5957,-6.4634,0;-19.3508,-9.3386,0;3.6642,-4.5105,0;-25.9036,-9.5843,0;-.8653,-.5013,0;-27.9791,-2.4534,0;.8707,2.5185,0;-24.4959,-2.4369,0;5.841,-2.3682,0;-28.6701,-8.2904,0;4.8799,-1.2173,0;-28.1477,-6.8849,0;5.3209,-3.7801,0;-27.7091,-9.4481,0;2.8795,-2.8787,0;-25.7078,-7.7844,0;.8712,-.9993,0;-27.537,-4.2051,0;-.4338,1.2576,0;-26.2415,-1.9427,0;2.2918,1.8961,0;2.9355,1.8942,0;-24.3199,-3.9782,0;-23.9981,-4.5357,0;3.9733,.077,0;3.6487,-.4782,0;-25.0477,-6.3462,0;-25.6908,-6.3445,0;2.2806,-.8867,0;-26.7315,-5.3669,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;-23.3781,-5.529,0;-23.8802,-6.3938,0;-23.1967,-6.2124,0;-9.7566,-9.0782,0;-9.9257,-8.0926,0;-11.7278,-9.4164,0;-11.8969,-8.4308,0;-7.4391,-7.8018,0;-7.6082,-6.8162,0;-14.3383,-8.9857,0;-14.5074,-8.0001,0;2.2477,-5.1249,0;2.4168,-6.1105,0;-24.3633,-9.6914,0;-24.1942,-10.677,0;-6.6226,-6.6471,0;-6.4535,-7.6327,0;-15.493,-8.1692,0;-15.3239,-9.1548,0;1.4312,-6.2796,0;1.2621,-5.294,0;-23.2086,-10.5079,0;-23.3777,-9.5223,0;-4.4823,-7.2944,0;-4.6515,-6.3088,0;-17.295,-9.4931,0;-17.4642,-8.5075,0;-.7091,-5.6323,0;-.5399,-6.6179,0;-21.4065,-9.184,0;-21.2374,-10.1696,0;-3.6659,-6.1397,0;-3.4967,-7.1253,0;-18.4498,-8.6766,0;-18.2806,-9.6622,0;-1.5255,-6.787,0;-1.6947,-5.8014,0;-20.2518,-10.0005,0;-20.421,-9.0149,0;-8.8289,-7.0936,0;-13.2641,-7.8547,0;3.6375,-5.8331,0;-25.4375,-10.8224,0;
DuplicatesCHEMBL5185356_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185356_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185356_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185356_s0_p0.sdf