CompChem-Database: details for selected entry

CHEMBL5188712_s0_p7 (2530708)

FormulaC51H64N5O9S2
MW955.21
InChIKeyFBWUWTQZQBGCDE-PKOJXOEMNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms132
Number_Heavy_Atoms67
Number_Rings6
Number_Bonds137
Rotat_Bonds26
Unbranched_Chain6
Chiral_Centers1
ONatoms14
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP7.28
logP10.5842
PSA210.21
MR267.035
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-150.30226
PM7_Total_Energy_ev-11063.49427
PM7_Electronic_Energy_ev-164661.89972
PM7_Dipole_Debye18.28356
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.168
PM7_LUMO_Energy_ev-3.443
PM7_COSMO_Area_square_ang762.82
PM7_COSMO_Volue_cubic_ang1162.02
PM7_Electron_Affinity_ev3.443
PM7_Ionization_Energy_ev10.168
PM7_Energy_Gap_ev6.725
PM7_Global_Hardness_ev3.3625
PM7_Global_Softness_ev0.29739776951672864
PM7_Chemical_Potential_ev-6.8055
PM7_Electronigativity_ev6.8055
PM7_Back_Donation_Energy_ev-0.840625
PM7_Electrophilicity_ev6.8869636059479555
OPENEYE_Name2-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-5-[[6-[[3-[(1~{S})-1-(2-methoxyphenoxy)-3-(methylammonio)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)CC[NH2+]C
Canonical_SMILESC[NH2+]CC[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)/p+1/fC51H64N5O9S2/h52-53H/q+1
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)/p+1/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:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+O-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s53;/rC:-2.4319,16.9991,0;-3.4319,16.9934,0;-6.1303,11.1978,0;.8679,.5079,0;1.7232,2.7544,0;-5.2585,10.7077,0;-6.1388,12.203,0;;-1.922,16.1388,0;-3.927,16.1187,0;1.7205,3.7544,0;-4.4039,12.2178,0;.8679,-1.5033,0;3.4556,3.7641,0;1.7358,0,0;2.5965,2.2567,0;-4.3953,11.2126,0;-5.2757,12.7181,0;0,-1.0057,0;1.7371,-1.0057,0;-2.4172,15.264,0;-3.4222,15.2495,0;2.5822,4.2618,0;3.4671,2.759,0;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;-2.6492,9.2249,0;-.8623,-3.507,0;-2.5988,-.5096,0;7.447,-1.8736,0;6.0792,-3.5062,0;-8.2926,14.6924,0;-.9073,14.4152,0;-3.5258,10.7188,0;-1.7796,8.7311,0;-.9101,8.2372,0;-.0405,7.7433,0;.829,7.2495,0;-5.2927,14.718,0;-.8638,-2.507,0;-1.732,-1.0083,0;1.6985,6.7556,0;-6.2927,14.7095,0;6.9479,-1.0071,0;6.0803,-2.5062,0;-5.2842,13.718,0;-2.6562,10.2249,0;-7.2927,14.701,0;2.5681,6.2617,0;-.8653,-1.507,0;6.0813,-1.5062,0;5.2048,1.7688,0;-3.5116,8.7188,0;3.5751,5.2688,0;1.5752,5.2547,0;3.8408,1.3951,0;4.8311,3.1327,0;2.6038,-1.5046,0;-1.9072,14.4038,0;-4.2842,13.7266,0;2.5751,5.2618,0;4.336,2.2639,0;-2.1856,17.4342,0;-3.6849,17.4247,0;-6.5608,10.9435,0;.8679,1.0079,0;1.2912,2.5026,0;-5.2543,10.2078,0;-6.5747,12.448,0;-.4337,.2487,0;-1.422,16.1438,0;-4.427,16.1159,0;1.2861,4.002,0;-3.9723,12.4702,0;.8677,-2.0033,0;3.8864,4.0178,0;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;-8.2969,15.1924,0;-8.2884,14.1924,0;-8.7926,14.6882,0;-.9131,14.9152,0;-.9016,13.9153,0;-.4073,14.421,0;-3.7727,10.284,0;-3.2788,11.1535,0;-2.0266,8.2963,0;-1.5327,9.1658,0;-1.157,7.8024,0;-.6632,8.672,0;-.2875,7.3086,0;.2064,8.1781,0;.5821,6.8147,0;1.0759,7.6842,0;-4.7927,14.7223,0;-5.297,15.218,0;-1.3638,-2.5078,0;-.3638,-2.5062,0;-1.4827,-.5749,0;-1.9814,-1.4417,0;1.4516,6.3208,0;1.9455,7.1904,0;-6.297,15.2095,0;-6.2884,14.2095,0;6.6983,-.5738,0;7.3811,-.7575,0;5.5803,-2.5057,0;6.5803,-2.5067,0;-5.7842,13.7138,0;-2.225,10.478,0;-7.2884,14.201,0;2.9993,6.5148,0;-7.2969,15.2009,0;
DuplicatesCHEMBL5188712_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188712_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188712_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188712_s0_p7.sdf