CompChem-Database: details for selected entry

CHEMBL5198748_m1_s0_p0_t0 (2541676)

FormulaC41H86N14O
MW791.22
InChIKeyIPELBWXMEJKURV-BXMCLVQZNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms56
Number_Rings1
Number_Bonds142
Rotat_Bonds45
Unbranched_Chain9
Chiral_Centers0
ONatoms15
HB_Donor8
HB_Acceptor1
OpenEye_HB_Donors15
OpenEye_HB_Acceptors5
Lipinski_HB_Donors12
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP5.36
logP10.5003
PSA257.16
MR239.962
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-39.45528
PM7_Total_Energy_ev-9098.93174
PM7_Electronic_Energy_ev-115540.56377
PM7_Dipole_Debye7.99798
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.209
PM7_LUMO_Energy_ev1.108
PM7_COSMO_Area_square_ang892.27
PM7_COSMO_Volue_cubic_ang1122.32
PM7_Electron_Affinity_ev-1.108
PM7_Ionization_Energy_ev8.209
PM7_Energy_Gap_ev9.317
PM7_Global_Hardness_ev4.6585
PM7_Global_Softness_ev0.2146613716861651
PM7_Chemical_Potential_ev-3.5505
PM7_Electronigativity_ev3.5505
PM7_Back_Donation_Energy_ev-1.164625
PM7_Electrophilicity_ev1.3530160191048621
OPENEYE_Name1-[8-[[~{N}-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3,3-tris(8-guanidinooctyl)urea
SMILESC(=N)(N)NCCCCCCCCN(C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)N
Canonical_SMILESN=C(NCC1CC1)NCCCCCCCCN(C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)N
InChI1/C41H86N14O/c42-37(43)49-27-17-9-1-5-13-21-31-54(32-22-14-6-2-10-18-28-50-38(44)45)41(56)55(33-23-15-7-3-11-19-29-51-39(46)47)34-24-16-8-4-12-20-30-52-40(48)53-35-36-25-26-36/h36H,1-35H2,(H4,42,43,49)(H4,44,45,50)(H4,46,47,51)(H3,48,52,53)/f/h42,44,46,48-53H,43,45,47H2
InChI_3D1S/C41H86N14O/c42-37(43)49-27-17-9-1-5-13-21-31-54(32-22-14-6-2-10-18-28-50-38(44)45)41(56)55(33-23-15-7-3-11-19-29-51-39(46)47)34-24-16-8-4-12-20-30-52-40(48)53-35-36-25-26-36/h36H,1-35H2,(H4,42,43,49)(H4,44,45,50)(H4,46,47,51)(H3,48,52,53)
AuxInfo1/1/N:10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,6,7,34,35,36,37,38,39,40,41,9,8,1,2,3,4,5,42,46,43,47,44,48,45,50,51,52,53,49,54,55,56/E:(1,2)(5,6)(9,10)(13,14)(17,18)(21,22)(25,26)(27,28)(31,32)(37,38)(42,43,44,45)(46,47)(49,50)/gE:(1,2)/F:m/E:(1,2)(5,6)(9,10)(13,14)(17,18)(21,22)(25,26)(27,28)(31,32)(37,38)(42,44)(43,45)(49,50)/rA:142nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s8;;;;;s10;s11;s12;s13;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;w1;w2;w3;w4;s1;s2;s3;s4s9;s1s34;s2s35;s3s36;s4s37;s5s38s39;s5s40s41;d5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;s53;/rC:-12.6416,-9.121,0;-9.9402,6.2316,0;4.9595,-4.304,0;-1.434,3.62,0;-4.8892,-2.5711,0;;1,0,0;.5,.8682,0;-.841,1.9926,0;-9.0867,-6.2292,0;-7.5859,2.3001,0;.6776,-2.6713,0;-5.9585,2.893,0;-8.4441,-5.4629,0;-7.2435,1.3605,0;-.3072,-2.498,0;-5.6162,1.9535,0;-9.7292,-6.9954,0;-7.9283,3.2396,0;1.6625,-2.8446,0;-5.019,3.2354,0;-7.8016,-4.6966,0;-6.9012,.4209,0;-1.2921,-2.3247,0;-5.2738,1.0139,0;-10.3717,-7.7617,0;-8.2706,4.1792,0;2.6474,-3.0178,0;-4.0794,3.5778,0;-7.1591,-3.9303,0;-6.5588,-.5186,0;-2.277,-2.1514,0;-4.9314,.0743,0;-11.0142,-8.528,0;-8.613,5.1188,0;3.6322,-3.1911,0;-3.1398,3.9201,0;-6.5166,-3.1641,0;-6.2165,-1.4582,0;-3.2619,-1.9781,0;-4.5891,-.8652,0;-12.9839,-8.1814,0;-10.2826,7.1712,0;4.317,-5.0703,0;-.4944,3.9623,0;-13.2841,-9.8873,0;-10.5827,5.4654,0;5.9443,-4.4773,0;-1.6073,2.6351,0;-11.6567,-9.2943,0;-8.9553,6.0583,0;4.6171,-3.3644,0;-2.2002,4.2625,0;-5.8741,-2.3978,0;-4.2467,-1.8048,0;-4.5469,-3.5106,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-1.1622,1.6095,0;-.5197,2.3757,0;-8.7035,-6.5504,0;-9.4698,-5.9079,0;-8.0557,2.1289,0;-7.1161,2.4712,0;.591,-3.1637,0;.7643,-2.1788,0;-6.4283,2.7219,0;-6.1297,3.3628,0;-8.8273,-5.1416,0;-8.061,-5.7841,0;-7.7133,1.1893,0;-6.7738,1.5317,0;-.2206,-2.0055,0;-.3939,-2.9904,0;-6.0859,1.7823,0;-5.1464,2.1247,0;-9.346,-7.3167,0;-10.1123,-6.6742,0;-8.398,3.0684,0;-7.4585,3.4108,0;1.5759,-3.337,0;1.7491,-2.3521,0;-4.8478,2.7656,0;-5.1901,3.7052,0;-8.1848,-4.3754,0;-7.4185,-5.0179,0;-6.4314,.5921,0;-7.371,.2497,0;-1.2055,-1.8322,0;-1.3788,-2.8171,0;-5.7436,.8427,0;-4.804,1.1851,0;-9.9885,-8.083,0;-10.7548,-7.4405,0;-8.7404,4.008,0;-7.8008,4.3504,0;2.5607,-3.5103,0;2.734,-2.5254,0;-3.9082,3.108,0;-4.2506,4.0475,0;-7.5423,-3.6091,0;-6.776,-4.2516,0;-6.089,-.3475,0;-7.0286,-.6898,0;-2.1903,-1.6589,0;-2.3636,-2.6438,0;-5.4012,-.0968,0;-4.4617,.2455,0;-10.631,-8.8493,0;-11.3973,-8.2067,0;-9.0828,4.9476,0;-8.1432,5.2899,0;3.5456,-3.6836,0;3.7189,-2.6987,0;-2.9686,3.4503,0;-3.311,4.3899,0;-6.8998,-2.8428,0;-6.1335,-3.4853,0;-5.7467,-1.287,0;-6.6862,-1.6294,0;-3.1752,-1.4857,0;-3.3485,-2.4705,0;-5.0589,-1.0364,0;-4.1193,-.6941,0;-12.6627,-7.7983,0;-9.9613,7.5543,0;4.4881,-5.5401,0;-.4078,4.4548,0;-13.7765,-9.8006,0;-13.1129,-10.357,0;-11.0752,5.552,0;-10.4115,4.9956,0;6.1155,-4.9471,0;6.2656,-4.0942,0;-2.077,2.4639,0;-11.4855,-9.7641,0;-8.6341,6.4415,0;4.9384,-2.9813,0;-2.1136,4.7549,0;
DuplicatesCHEMBL5198748_m1_s0_p0_t0;CHEMBL5222334_s0_p0_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198748_m1_s0_p0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198748_m1_s0_p0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198748_m1_s0_p0_t0.sdf