CompChem-Database: details for selected entry

DB11761_p7 (9465)

FormulaC50H68Cl4N8O10S2
MW1147.07
InChIKeyDNHPDWGIXIMXSA-OINPEIPHNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms142
Number_Heavy_Atoms74
Number_Rings6
Number_Bonds147
Rotat_Bonds33
Unbranched_Chain10
Chiral_Centers2
ONatoms18
HB_Donor8
HB_Acceptor6
OpenEye_HB_Donors8
OpenEye_HB_Acceptors10
Lipinski_HB_Donors8
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP5.36
logP10.9678
PSA237.16
MR295.624
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-74.82175
PM7_Total_Energy_ev-12909.65234
PM7_Electronic_Energy_ev-191588.72772
PM7_Dipole_Debye38.53187
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.982
PM7_LUMO_Energy_ev-5.45
PM7_COSMO_Area_square_ang899.22
PM7_COSMO_Volue_cubic_ang1328.58
PM7_Electron_Affinity_ev5.45
PM7_Ionization_Energy_ev11.982
PM7_Energy_Gap_ev6.532
PM7_Global_Hardness_ev3.266
PM7_Global_Softness_ev0.3061849357011635
PM7_Chemical_Potential_ev-8.716
PM7_Electronigativity_ev8.716
PM7_Back_Donation_Energy_ev-0.8165
PM7_Electrophilicity_ev11.630229026331904
OPENEYE_Name1-[2-[2-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(2~{S},4~{S})-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
SMILESc1cc(cc(c1)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)C3c4cc(cc(c4C[NH+](C3)C)Cl)Cl)C5c6cc(cc(c6C[NH+](C5)C)Cl)Cl
Canonical_SMILESO=C(NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1C[N@H+](C)Cc2c1cc(Cl)cc2Cl)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1C[N@H+](C)Cc2c1cc(Cl)cc2Cl
InChI1/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/p+2/fC50H68Cl4N8O10S2/h55-58,61-62H/q+2
InChI_3D1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/p+2/t43-,44-/m0/s1
AuxInfo1/1/N:33,34,35,36,1,2,3,4,5,6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,7,8,9,10,11,12,29,30,27,28,13,14,21,22,19,20,15,16,31,32,17,18,23,24,25,26,71,72,73,74,53,54,55,56,57,58,51,52,59,60,61,62,63,64,65,66,67,68,69,70/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)/gE:(1,2)/F:m/E:m/CRV:73.6,74.6/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOOOSSClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3d7;s4d8;d9;d10;s15;s16;d5s7;d6s8;s9d11;s10d12;s11d17;s12d18;;;s17;s18;;;s13s15s29;s14s16s30;;;;s35;s35;s36;;;;;s39;s40;s41;s42;;;s47;s48;s27s29s33;s28s30s34;s25s37;s26s38;s25s39;s26s40;s41;s42;d25;d26;;;;;s43s47;s44s48;s45s49;s46s50;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;s53;s54;s55;s56;s57;s58;s51;s52;/rC:5.3483,-2.4535,0;-20.8487,-18.393,0;4.7068,-1.6864,0;-20.2072,-19.1602,0;5.0002,-3.3965,0;-20.5006,-17.45,0;3.3725,-2.7956,0;-18.873,-18.0509,0;.8707,-.4993,0;-16.3711,-20.3473,0;0,1.0089,0;-15.5004,-21.8555,0;3.7207,-1.8526,0;-19.2211,-18.9939,0;1.7371,0,0;-17.2375,-20.8466,0;1.7414,1.0089,0;-17.2418,-21.8555,0;4.0105,-3.5724,0;-19.511,-17.2742,0;;-15.5004,-20.8466,0;.8707,1.5185,0;-16.3711,-22.3651,0;-5.8988,-7.9089,0;-9.6016,-12.9377,0;2.6125,1.5125,0;-18.1129,-22.3591,0;3.4805,-.0073,0;-18.9809,-20.8393,0;2.6039,-.5053,0;-18.1043,-20.3413,0;3.8322,1.9391,0;-19.5931,-23.489,0;-7.5771,-9.9542,0;-7.9234,-10.8923,0;-7.2307,-9.0161,0;-8.2697,-11.8304,0;-4.5669,-6.8016,0;-10.9335,-14.0449,0;2.3323,-5.6177,0;-17.8327,-15.2288,0;-3.5813,-6.6325,0;-11.9191,-14.2141,0;1.3467,-5.7868,0;-16.8471,-15.0597,0;-1.6101,-6.2942,0;-13.8903,-14.5523,0;-.6245,-6.1251,0;-14.8759,-14.7214,0;3.4848,1.0014,0;-18.9852,-21.8479,0;-6.8844,-8.078,0;-8.616,-12.7686,0;-5.5525,-6.9707,0;-9.948,-13.8758,0;3.3179,-5.4486,0;-18.8183,-15.398,0;-5.2595,-8.6778,0;-10.2409,-12.1687,0;4.6023,-4.8568,0;2.7261,-4.1641,0;-20.1027,-15.9898,0;-18.2265,-16.6824,0;-2.5957,-6.4634,0;-12.9047,-14.3832,0;.3611,-5.956,0;-15.8615,-14.8906,0;3.6642,-4.5105,0;-19.1646,-16.3361,0;-.8653,-.5013,0;-14.6351,-20.3453,0;.8707,2.5185,0;-16.3711,-23.3651,0;5.841,-2.3682,0;-21.3414,-18.4783,0;4.8799,-1.2173,0;-20.3804,-19.6292,0;5.3209,-3.7801,0;-20.8214,-17.0665,0;2.8795,-2.8787,0;-18.3799,-17.9678,0;.8712,-.9993,0;-16.3717,-19.8473,0;-.4338,1.2576,0;-15.0667,-22.1042,0;2.2918,1.8961,0;2.9355,1.8942,0;-17.7922,-22.7426,0;-18.4359,-22.7408,0;3.9733,.077,0;3.6487,-.4782,0;-19.4738,-20.9235,0;-19.1491,-20.3684,0;2.2806,-.8867,0;-17.781,-19.9599,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;-19.1243,-23.6627,0;-20.062,-23.3153,0;-19.7668,-23.9578,0;-8.0461,-9.7811,0;-7.108,-10.1274,0;-7.4543,-11.0655,0;-8.3924,-10.7192,0;-7.6998,-8.8429,0;-6.7617,-9.1893,0;-7.8006,-12.0036,0;-8.7388,-11.6573,0;-4.4823,-7.2944,0;-4.6515,-6.3088,0;-11.0181,-13.5521,0;-10.849,-14.5377,0;2.2477,-5.1249,0;2.4168,-6.1105,0;-17.7481,-15.7216,0;-17.9173,-14.736,0;-3.6659,-6.1397,0;-3.4967,-7.1253,0;-11.8346,-14.7069,0;-12.0037,-13.7213,0;1.4312,-6.2796,0;1.2621,-5.294,0;-16.9317,-14.5669,0;-16.7625,-15.5525,0;-1.5255,-6.787,0;-1.6947,-5.8014,0;-13.9749,-14.0595,0;-13.8058,-15.0451,0;-.7091,-5.6323,0;-.5399,-6.6179,0;-14.7914,-15.2142,0;-14.9605,-14.2287,0;-7.204,-7.6935,0;-8.2964,-13.1531,0;-5.8721,-6.5863,0;-9.6283,-14.2603,0;3.6375,-5.8331,0;-19.1379,-15.0135,0;3.9768,.9121,0;-19.4772,-21.7587,0;
DuplicatesDB11761_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11761_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11761_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11761_p7.sdf