CompChem-Database: details for selected entry

CHEMBL5188712_s0_p0 (2530707)

FormulaC51H63N5O9S2
MW954.21
InChIKeyFBWUWTQZQBGCDE-ALWMSJCMNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms67
Number_Rings6
Number_Bonds136
Rotat_Bonds26
Unbranched_Chain6
Chiral_Centers1
ONatoms14
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP7.28
logP12.0013
PSA205.63
MR265.777
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-233.36711
PM7_Total_Energy_ev-11054.08166
PM7_Electronic_Energy_ev-158378.91677
PM7_Dipole_Debye20.20971
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.34
PM7_LUMO_Energy_ev-1.343
PM7_COSMO_Area_square_ang792.07
PM7_COSMO_Volue_cubic_ang1168.34
PM7_Electron_Affinity_ev1.343
PM7_Ionization_Energy_ev8.34
PM7_Energy_Gap_ev6.997
PM7_Global_Hardness_ev3.4985
PM7_Global_Softness_ev0.28583678719451194
PM7_Chemical_Potential_ev-4.8415
PM7_Electronigativity_ev4.8415
PM7_Back_Donation_Energy_ev-0.874625
PM7_Electrophilicity_ev3.3500246176932973
OPENEYE_Name2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-5-[[6-[[3-[(1~{S})-1-(2-methoxyphenoxy)-3-(methylamino)propyl]phenyl]methylamino]-6-oxo-hexyl]sulfamoyl]benzenesulfonate
SMILESc1ccc(c(c1)OC)OC(c2cccc(c2)CNC(=O)CCCCCNS(=O)(=O)c3ccc(c(c3)S(=O)(=O)[O-])c4c5ccc(cc5oc-6cc(=[N+](CC)CC)ccc46)N(CC)CC)CCNC
Canonical_SMILESCNCC[C@@H](c1cccc(c1)CNC(=O)CCCCCNS(=O)(=O)c1ccc(c(c1)S(=O)(=O)O)c1c2ccc(=[N](CC)CC)cc2oc2c1ccc(c2)N(CC)CC)Oc1ccccc1OC
InChI1/C51H63N5O9S2/c1-7-55(8-2)38-22-25-41-47(32-38)65-48-33-39(56(9-3)10-4)23-26-42(48)51(41)43-27-24-40(34-49(43)67(60,61)62)66(58,59)54-29-15-11-12-21-50(57)53-35-36-17-16-18-37(31-36)44(28-30-52-5)64-46-20-14-13-19-45(46)63-6/h13-14,16-20,22-27,31-34,44,52,54H,7-12,15,21,28-30,35H2,1-6H3,(H-,53,57,60,61,62)/f/h53H
InChI_3D1S/C51H64N5O9S2/c1-7-55(8-2)38-22-25-41-47(32-38)65-48-33-39(56(9-3)10-4)23-26-42(48)51(41)43-27-24-40(34-49(43)67(60,61)62)66(58,59)54-29-15-11-12-21-50(57)53-35-36-17-16-18-37(31-36)44(28-30-52-5)64-46-20-14-13-19-45(46)63-6/h13-14,16-20,22-27,31-34,44,52,54H,7-12,15,21,28-30,35H2,1-6H3,(H,53,57)(H,60,61,62)/t44-/m0/s1
AuxInfo1/2/N:33,34,35,36,37,38,45,46,49,50,42,41,1,2,43,3,6,7,9,10,40,8,26,11,4,25,5,44,47,48,12,13,27,14,39,17,18,19,31,23,15,29,16,51,21,22,20,30,24,32,28,53,52,54,55,56,58,59,60,57,61,62,64,65,63,66,67/E:(1,2,3,4)(7,8,9,10)(22,23)(25,26)(32,33)(38,39)(41,42)(47,48)(55,56)(58,59)(60,61,62)/F:m/E:m/CRV:56+1,60-1,66.6,67.6/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;d4;s1;s2;d5;;;;s4;s5;s6d12;d7s12;s8d13;s13d15;d9;d10s21;s11d14;s14d16;;d25;;s15s16;s25d28;d27s29;s26s27;;;;;;;;s17;s32;s40;s41;s42;;s33;s34;s43;s44;s35;s36;s18s44;s32s39;s37s48;s47;s19s45s46;d31s49s50;;d32;;;;;s20s30;s21s38;s22s51;s23s54d59d60;s24s57d61d62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s27;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;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;s52;s53;s54;/rC:16.4109,11.6088,0;15.9132,10.7414,0;10.4083,12.7522,0;.8679,.5079,0;3.4672,2.7591,0;9.5436,12.2499,0;11.2787,12.2493,0;;15.9136,12.4764,0;14.908,10.7417,0;3.4646,3.7591,0;10.4108,10.747,0;.8679,-1.5033,0;1.7294,3.7595,0;1.7358,0,0;2.5965,2.2567,0;9.5404,11.2499,0;11.2844,11.2442,0;0,-1.0057,0;1.7371,-1.0057,0;14.9084,12.4767,0;14.4005,11.6094,0;2.6001,4.2618,0;1.7232,2.7544,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2158,-1.0053,0;7.8049,9.2529,0;-.8623,-3.507,0;-2.5988,-.5096,0;7.447,-1.8736,0;6.0792,-3.5062,0;11.0157,8.5122,0;14.914,14.2088,0;8.6735,10.7514,0;6.938,8.7544,0;6.0711,8.2558,0;5.2042,7.7573,0;4.3373,7.2588,0;13.0161,10.2437,0;-.8638,-2.507,0;-1.732,-1.0083,0;3.4705,6.7603,0;12.5159,9.3778,0;6.9479,-1.0071,0;6.0803,-2.5062,0;12.1503,10.744,0;7.8066,10.2529,0;12.0157,8.5119,0;2.6036,6.2618,0;-.8653,-1.507,0;6.0813,-1.5062,0;-.0091,1.7548,0;8.6701,8.7514,0;1.6018,5.2636,0;3.6018,5.2601,0;1.3568,1.3884,0;.3573,3.1208,0;2.6038,-1.5046,0;14.4112,13.3444,0;12.6505,11.6098,0;2.6018,5.2618,0;.8571,2.2546,0;16.9109,11.6087,0;16.1637,10.3087,0;10.4077,13.2522,0;.8679,1.0079,0;3.9005,2.5096,0;9.1107,12.5,0;11.7111,12.5005,0;-.4337,.2487,0;16.1644,12.909,0;14.6591,10.308,0;3.8977,4.009,0;10.4092,10.247,0;.8677,-2.0033,0;1.2972,4.0109,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;-.3623,-3.5062,0;-1.3623,-3.5078,0;-.8615,-4.007,0;-2.8482,-.943,0;-2.3495,-.0762,0;-3.0322,-.2603,0;7.8802,-1.6241,0;7.0137,-2.1232,0;7.6965,-2.3069,0;6.5792,-3.5067,0;5.5792,-3.5057,0;6.0787,-4.0062,0;11.0155,8.0122,0;11.0158,9.0122,0;10.5157,8.5124,0;15.3462,13.9574,0;14.4818,14.4602,0;15.1654,14.641,0;8.9228,10.3179,0;8.4243,11.1848,0;7.1873,8.3209,0;6.6888,9.1878,0;6.3204,7.8224,0;5.8219,8.6893,0;5.4535,7.3239,0;4.955,8.1908,0;4.5866,6.8254,0;4.0881,7.6923,0;13.2663,10.6767,0;13.4491,9.9936,0;-1.3638,-2.5078,0;-.3638,-2.5062,0;-1.4827,-.5749,0;-1.9814,-1.4417,0;3.7197,6.3269,0;3.2212,7.1938,0;12.9488,9.1277,0;12.083,9.6279,0;6.6983,-.5738,0;7.3811,-.7575,0;5.5803,-2.5057,0;6.5803,-2.5067,0;11.9001,10.311,0;7.3741,10.5036,0;12.2655,8.0789,0;2.171,6.5126,0;
DuplicatesCHEMBL5188712_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188712_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188712_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188712_s0_p0.sdf