CompChem-Database: details for selected entry

CHEMBL5189049_s0_p0 (2531079)

FormulaC51H68Cl4N6O13S2
MW1179.06
InChIKeyFRHAUEWLDCMDAJ-DWJIEDQXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms76
Number_Rings6
Number_Bonds149
Rotat_Bonds36
Unbranched_Chain13
Chiral_Centers4
ONatoms19
HB_Donor6
HB_Acceptor7
OpenEye_HB_Donors6
OpenEye_HB_Acceptors16
Lipinski_HB_Donors6
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP4.58
logP7.7973
PSA252.55
MR296.417
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-475.57197
PM7_Total_Energy_ev-13557.24355
PM7_Electronic_Energy_ev-206897.6956
PM7_Dipole_Debye6.88115
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.993
PM7_LUMO_Energy_ev-0.523
PM7_COSMO_Area_square_ang914.19
PM7_COSMO_Volue_cubic_ang1357.43
PM7_Electron_Affinity_ev0.523
PM7_Ionization_Energy_ev8.993
PM7_Energy_Gap_ev8.47
PM7_Global_Hardness_ev4.235
PM7_Global_Softness_ev0.2361275088547816
PM7_Chemical_Potential_ev-4.758
PM7_Electronigativity_ev4.758
PM7_Back_Donation_Energy_ev-1.05875
PM7_Electrophilicity_ev2.6727938606847697
OPENEYE_Name(2~{S},3~{S})-~{N}-[2-[2-[2-[2-[[4-[(2~{S},4~{S})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-[2-[[4-[(2~{R},4~{R})-6,8-dichloro-2-methyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2,3-dihydroxy-propanamide
SMILESc1cc(ccc1C2c3cc(cc(c3CN(C2)C)Cl)Cl)S(=O)(=O)NCCOCCOCCOCCNC(=O)C(C(NCCOCCOCCOCCNS(=O)(=O)c4ccc(cc4)C5c6cc(cc(c6CN(C5)C)Cl)Cl)O)O
Canonical_SMILESClc1cc(Cl)c2c(c1)[C@H](CN(C2)C)c1ccc(cc1)S(=O)(=O)NCCOCCOCCOCCN[C@H]([C@@H](C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(cc1)[C@@H]1CN(C)Cc2c1cc(Cl)cc2Cl)O)O
InChI1/C51H68Cl4N6O13S2/c1-60-31-43(41-27-37(52)29-47(54)45(41)33-60)35-3-7-39(8-4-35)75(65,66)58-13-17-71-21-25-73-23-19-69-15-11-56-50(63)49(62)51(64)57-12-16-70-20-24-74-26-22-72-18-14-59-76(67,68)40-9-5-36(6-10-40)44-32-61(2)34-46-42(44)28-38(53)30-48(46)55/h3-10,27-30,43-44,49-50,56,58-59,62-63H,11-26,31-34H2,1-2H3,(H,57,64)/f/h57H
InChI_3D1S/C51H68Cl4N6O13S2/c1-60-31-43(41-27-37(52)29-47(54)45(41)33-60)35-3-7-39(8-4-35)75(65,66)58-13-17-71-21-25-73-23-19-69-15-11-56-50(63)49(62)51(64)57-12-16-70-20-24-74-26-22-72-18-14-59-76(67,68)40-9-5-36(6-10-40)44-32-61(2)34-46-42(44)28-38(53)30-48(46)55/h3-10,27-30,43-44,49-50,56,58-59,62-63H,11-26,31-34H2,1-2H3,(H,57,64)/t43-,44+,49+,50+/m1/s1
AuxInfo1/1/N:33,32,3,4,1,2,7,8,5,6,35,34,37,36,39,38,41,40,43,42,45,44,47,46,49,48,10,9,12,11,29,28,27,26,14,13,22,21,20,19,16,15,31,30,18,17,24,23,50,51,25,74,73,76,75,55,54,57,56,53,52,63,64,58,61,62,59,60,66,65,68,67,70,69,72,71/E:(3,4)(5,6)(7,8)(9,10)(65,66)(67,68)/F:m/E:m/CRV:75.6,76.6/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;s1d2;s3d4;d9;d10;s15;s16;s5d6;s7d8;s9d11;s10d12;s11d17;s12d18;;s17;s18;;;s13s15s28;s14s16s29;;;;;;;s34;s35;s36;s37;;;;;s42;s43;s44;s45;s25;s50;s26s28s32;s27s29s33;s25s34;s35s51;s36;s37;d25;;;;;s50;s51;s38s42;s39s43;s40s44;s41s45;s46s48;s47s49;s19s56d59d60;s20s57d61d62;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;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;s51;s54;s55;s56;s57;s63;s64;/rC:3.3702,-2.7893,0;4.706,-1.6821,0;35.1066,-5.2391,0;33.9994,-3.9034,0;4.0117,-3.5632,0;5.3475,-2.456,0;34.3327,-5.8806,0;33.2255,-4.5448,0;.8707,-.4993,0;36.2894,-1.4038,0;0,1.0089,0;37.7976,-.5331,0;3.7207,-1.8526,0;34.936,-4.2538,0;1.7371,0,0;36.7887,-2.2702,0;1.7414,1.0089,0;37.7976,-2.2745,0;5.0036,-3.4005,0;33.3882,-5.5367,0;;36.7887,-.5331,0;.8707,1.5185,0;38.3072,-1.4038,0;18.4576,-1.9903,0;2.6125,1.5125,0;38.3012,-3.1456,0;3.4805,-.0073,0;36.7814,-4.0136,0;2.6039,-.5053,0;36.2834,-3.137,0;4.3535,1.4968,0;38.2854,-4.8866,0;17.1241,-3.0956,0;21.5346,-2.9884,0;7.2657,-4.7726,0;30.9107,-6.4653,0;16.1383,-3.2633,0;22.4722,-3.3361,0;8.2516,-4.6049,0;29.9731,-6.1176,0;14.1666,-3.5987,0;24.3475,-4.0315,0;10.2233,-4.2695,0;28.0979,-5.4223,0;13.1808,-3.7664,0;25.2851,-4.3792,0;11.2091,-4.1018,0;27.1603,-5.0746,0;19.4435,-1.8226,0;20.4293,-1.6549,0;3.4848,1.0014,0;37.7901,-4.0179,0;18.11,-2.9279,0;20.597,-2.6407,0;6.2799,-4.9403,0;31.8483,-6.813,0;17.8195,-1.2204,0;4.8718,-4.8085,0;6.4117,-3.5322,0;33.2564,-6.9448,0;31.9801,-5.4049,0;19.2758,-.8368,0;20.2616,-.6691,0;15.1524,-3.431,0;23.4099,-3.6838,0;9.2374,-4.4372,0;29.0355,-5.7699,0;12.1949,-3.9341,0;26.2227,-4.7269,0;5.6418,-4.1704,0;32.6183,-6.1749,0;-.8653,-.5013,0;36.2874,.3322,0;.8707,2.5185,0;39.3072,-1.4038,0;2.8772,-2.8724,0;4.8792,-1.213,0;35.5756,-5.4123,0;33.9162,-3.4103,0;3.8365,-4.0315,0;5.8402,-2.3707,0;34.418,-6.3733,0;32.7572,-4.3696,0;.8712,-.9993,0;35.7894,-1.4043,0;-.4338,1.2576,0;38.0463,-.0994,0;2.2918,1.8961,0;2.9355,1.8942,0;38.6847,-2.8249,0;38.6829,-3.4686,0;3.9733,.077,0;3.6487,-.4782,0;36.8656,-4.5065,0;36.3105,-4.1818,0;2.2806,-.8867,0;35.902,-2.8137,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;38.7198,-4.6389,0;37.8511,-5.1343,0;38.5331,-5.3209,0;17.0403,-2.6027,0;17.208,-3.5885,0;21.7085,-2.5196,0;21.3608,-3.4572,0;7.1819,-4.2797,0;7.3496,-5.2655,0;30.7369,-6.9341,0;31.0846,-5.9965,0;16.0544,-2.7704,0;16.2221,-3.7562,0;22.2984,-3.8049,0;22.6461,-2.8673,0;8.3354,-5.0978,0;8.1677,-4.112,0;30.147,-5.6488,0;29.7993,-6.5864,0;14.2505,-4.0916,0;14.0828,-3.1058,0;24.5213,-3.5627,0;24.1736,-4.5003,0;10.1394,-3.7766,0;10.3071,-4.7624,0;27.9241,-5.8911,0;28.2717,-4.9534,0;13.0969,-3.2735,0;13.2646,-4.2593,0;25.1112,-4.848,0;25.4589,-3.9104,0;11.2929,-4.5947,0;11.1252,-3.6089,0;27.3341,-4.6058,0;26.9865,-5.5434,0;19.5273,-2.3155,0;20.9222,-1.5711,0;18.429,-3.3129,0;20.2121,-2.9598,0;6.1061,-5.4091,0;31.9322,-7.3059,0;18.807,-.6629,0;20.6466,-.35,0;
DuplicatesCHEMBL5189049_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189049_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189049_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189049_s0_p0.sdf