CompChem-Database: details for selected entry

CHEMBL5189049_s0_p7 (2531080)

FormulaC51H71Cl4N6O13S2
MW1182.09
InChIKeyFRHAUEWLDCMDAJ-VDKQBTJQNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms147
Number_Heavy_Atoms76
Number_Rings6
Number_Bonds152
Rotat_Bonds36
Unbranched_Chain13
Chiral_Centers4
ONatoms19
HB_Donor8
HB_Acceptor7
OpenEye_HB_Donors9
OpenEye_HB_Acceptors13
Lipinski_HB_Donors8
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP4.58
logP6.8086
PSA259.53
MR299.601
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol35.08545
PM7_Total_Energy_ev-13575.37227
PM7_Electronic_Energy_ev-206564.86191
PM7_Dipole_Debye5.10309
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-14.325
PM7_LUMO_Energy_ev-6.501
PM7_COSMO_Area_square_ang965.52
PM7_COSMO_Volue_cubic_ang1390.5
PM7_Electron_Affinity_ev6.501
PM7_Ionization_Energy_ev14.325
PM7_Energy_Gap_ev7.824
PM7_Global_Hardness_ev3.912
PM7_Global_Softness_ev0.2556237218813906
PM7_Chemical_Potential_ev-10.413
PM7_Electronigativity_ev10.413
PM7_Back_Donation_Energy_ev-0.978
PM7_Electrophilicity_ev13.858712806748466
OPENEYE_Name2-[2-[2-[2-[[4-[(2~{R},4~{R})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl-[(1~{S},2~{S})-3-[2-[2-[2-[2-[[4-[(2~{S},4~{S})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1,2-dihydroxy-3-oxo-propyl]ammonium
SMILESc1cc(ccc1C2c3cc(cc(c3C[NH+](C2)C)Cl)Cl)S(=O)(=O)NCCOCCOCCOCCNC(=O)C(C([NH2+]CCOCCOCCOCCNS(=O)(=O)c4ccc(cc4)C5c6cc(cc(c6C[NH+](C5)C)Cl)Cl)O)O
Canonical_SMILESC[N@H+]1C[C@@H](c2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(=O)[C@H]([C@@H]([NH2+]CCOCCOCCOCCNS(=O)(=O)c2ccc(cc2)[C@H]2C[N@@H+](C)Cc3c2cc(Cl)cc3Cl)O)O)c2c(C1)c(Cl)cc(c2)Cl
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)/p+3/fC51H71Cl4N6O13S2/h56-57,60-61H/q+3
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)/p+3/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:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NN+NNOOOOOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s52;s53;s55;/rC:4.706,-1.6821,0;3.3702,-2.7893,0;-5.7872,-32.47,0;-6.0781,-30.7596,0;5.3475,-2.456,0;4.0117,-3.5632,0;-4.7962,-32.3015,0;-5.0872,-30.591,0;.8707,-.4993,0;-9.4664,-30.8662,0;0,1.0089,0;-11.1099,-31.4421,0;3.7207,-1.8526,0;-6.4231,-31.6982,0;1.7371,0,0;-9.135,-31.8097,0;1.7414,1.0089,0;-9.7896,-32.5775,0;5.0036,-3.4005,0;-4.4412,-31.3611,0;;-10.4521,-30.6771,0;.8707,1.5185,0;-10.782,-32.3962,0;2.7458,-16.9615,0;2.6125,1.5125,0;-9.4574,-33.5273,0;3.4805,-.0073,0;-7.8084,-32.9408,0;2.6039,-.5053,0;-8.1483,-31.9917,0;3.8322,1.9391,0;-9.0718,-35.3491,0;2.4553,-15.254,0;1.355,-20.712,0;5.9322,-5.8779,0;-2.1218,-30.0881,0;2.803,-14.3164,0;1.0074,-21.6496,0;5.5845,-6.8155,0;-1.7741,-29.1505,0;3.4984,-12.4412,0;.312,-23.5248,0;4.8892,-8.6907,0;-1.0788,-27.2753,0;3.8461,-11.5036,0;-.0357,-24.4624,0;4.5415,-9.6284,0;-.7311,-26.3376,0;2.3981,-17.8991,0;2.0504,-18.8368,0;3.4848,1.0014,0;-8.4628,-33.7085,0;2.1076,-16.1916,0;1.7027,-19.7744,0;6.2799,-4.9403,0;-2.4695,-31.0257,0;3.7316,-16.7938,0;6.4117,-3.5322,0;4.8718,-4.8085,0;-3.2877,-32.1792,0;-3.6231,-30.2076,0;1.4605,-17.5515,0;2.988,-19.1844,0;3.1507,-13.3788,0;.6597,-22.5872,0;5.2368,-7.7531,0;-1.4265,-28.2129,0;4.1938,-10.566,0;-.3834,-25.4,0;5.6418,-4.1704,0;-3.4554,-31.1934,0;-.8653,-.5013,0;-10.7814,-29.7329,0;.8707,2.5185,0;-11.434,-33.1544,0;4.8792,-1.213,0;2.8772,-2.8724,0;-5.9617,-32.9386,0;-6.3978,-30.3751,0;5.8402,-2.3707,0;3.8365,-4.0315,0;-4.4783,-32.6873,0;-4.9147,-30.1217,0;.8712,-.9993,0;-9.14,-30.4875,0;-.4338,1.2576,0;-11.601,-31.3479,0;2.2918,1.8961,0;2.9355,1.8942,0;-9.9507,-33.609,0;-9.4614,-34.0273,0;3.9733,.077,0;3.6487,-.4782,0;-7.4896,-33.3261,0;-7.3739,-32.6935,0;2.2806,-.8867,0;-8.1449,-31.4917,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;-9.5405,-35.1751,0;-8.6031,-35.5231,0;-9.2458,-35.8178,0;2.9241,-15.4279,0;1.9865,-15.0802,0;1.8239,-20.8858,0;.8862,-20.5381,0;5.4634,-5.7041,0;6.401,-6.0518,0;-2.5906,-29.9142,0;-1.653,-30.2619,0;2.3342,-14.1426,0;3.2718,-14.4903,0;.5386,-21.4757,0;1.4762,-21.8234,0;6.0533,-6.9894,0;5.1157,-6.6417,0;-1.3053,-29.3243,0;-2.2429,-28.9766,0;3.9672,-12.615,0;3.0296,-12.2673,0;.7808,-23.6987,0;-.1568,-23.351,0;4.4203,-8.5169,0;5.358,-8.8646,0;-1.5476,-27.1014,0;-.61,-27.4491,0;3.3773,-11.3297,0;4.3149,-11.6774,0;-.5045,-24.2886,0;.4331,-24.6363,0;5.0103,-9.8022,0;4.0727,-9.4545,0;-.2623,-26.5115,0;-1.1999,-26.1638,0;2.8669,-18.073,0;1.5816,-18.6629,0;1.6147,-16.2755,0;2.1715,-19.9482,0;6.7728,-4.8565,0;-2.1504,-31.4107,0;1.0755,-17.8705,0;3.373,-18.8654,0;3.9768,.9121,0;-8.0315,-33.9615,0;1.2339,-19.6005,0;
DuplicatesCHEMBL5189049_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189049_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189049_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189049_s0_p7.sdf