CompChem-Database: details for selected entry

CHEMBL5198748_m1_s0_p0_t1 (2541677)

FormulaC41H90N14O
MW795.26
InChIKeyIPELBWXMEJKURV-ATWBKVRUNA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms146
Number_Heavy_Atoms56
Number_Rings1
Number_Bonds146
Rotat_Bonds41
Unbranched_Chain9
Chiral_Centers0
ONatoms15
HB_Donor8
HB_Acceptor1
OpenEye_HB_Donors19
OpenEye_HB_Acceptors1
Lipinski_HB_Donors12
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP2.63
logP11.3571
PSA313.12
MR243.812
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol585.55483
PM7_Total_Energy_ev-9125.85315
PM7_Electronic_Energy_ev-110401.20596
PM7_Dipole_Debye15.76474
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.767
PM7_LUMO_Energy_ev-6.686
PM7_COSMO_Area_square_ang986.99
PM7_COSMO_Volue_cubic_ang1131.26
PM7_Electron_Affinity_ev6.686
PM7_Ionization_Energy_ev13.767
PM7_Energy_Gap_ev7.081
PM7_Global_Hardness_ev3.5405
PM7_Global_Softness_ev0.2824459822059031
PM7_Chemical_Potential_ev-10.2265
PM7_Electronigativity_ev10.2265
PM7_Back_Donation_Energy_ev-0.885125
PM7_Electrophilicity_ev14.769284317186838
OPENEYE_Name(~{E})-[amino-[8-[bis[8-(diaminomethyleneammonio)octyl]carbamoyl-[8-(diaminomethyleneammonio)octyl]amino]octylamino]methylene]-(cyclopropylmethyl)ammonium
SMILESC(=[NH+]CCCCCCCCN(C(=O)N(CCCCCCCC[NH+]=C(N)N)CCCCCCCC[NH+]=C(N)N)CCCCCCCCNC(=[NH+]CC1CC1)N)(N)N
Canonical_SMILESN/C(=[NH]CC1CC1)/NCCCCCCCCN(C(=O)N(CCCCCCCC[NH]=C(N)N)CCCCCCCC[NH]=C(N)N)CCCCCCCC[NH]=C(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)/p+4/fC41H90N14O/h49-53H,42-48H2/q+4
InChI_3D1S/C41H90N14O/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/h36,49-53H,1-35,42-48H2/b53-40+
AuxInfo1/1/N:16,17,15,10,13,14,12,11,24,25,23,18,21,22,20,19,32,33,31,26,29,30,28,27,6,7,40,41,39,34,37,38,36,35,9,8,2,3,1,4,5,44,45,46,47,42,43,48,54,55,53,49,52,51,50,56/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:m/rA:146nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+N+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s8;;s10;;;;s12;s13;s14;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s1;s1;s2;s2;s3;s3;s4;s4s34;s5s35s36;s5s37s38;w4s9;d1s39;d2s40;d3s41;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;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s52;s53;s54;s55;/rC:5.8928,8.7315,0;9.1017,18.5197,0;-7.3638,19.8938,0;-1.434,3.62,0;.299,13.4687,0;;1,0,0;.5,.8682,0;-.841,1.9926,0;.1988,7.9018,0;.3721,8.8867,0;4.8235,14.1956,0;4.2305,15.823,0;-2.5929,17.0236,0;5.1659,13.256,0;5.1701,16.1653,0;-3.3591,17.6661,0;.0255,6.9169,0;.5454,9.8716,0;3.8839,13.8533,0;3.291,15.4806,0;-1.8266,16.3811,0;5.5082,12.3165,0;6.1097,16.5077,0;-4.1254,18.3086,0;-.1478,5.9321,0;.7186,10.8564,0;2.9444,13.5109,0;2.3514,15.1383,0;-1.0603,15.7386,0;5.8506,11.3769,0;7.0492,16.8501,0;-4.8917,18.9511,0;-.3211,4.9472,0;.8919,11.8413,0;2.0048,13.1685,0;1.4118,14.7959,0;-.294,15.0961,0;6.1929,10.4373,0;7.9888,17.1924,0;-5.658,19.5936,0;4.9079,8.9048,0;6.2352,7.7919,0;8.3354,19.1622,0;10.0412,18.862,0;-8.1301,20.5363,0;-7.5371,18.9089,0;-2.2002,4.2625,0;-.4944,3.9623,0;1.0652,12.8262,0;.4722,14.4536,0;-1.6073,2.6351,0;6.5353,9.4978,0;8.9284,17.5348,0;-6.4242,20.2362,0;-.6406,13.1263,0;-.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;-.2937,7.9885,0;.6912,7.8152,0;.8645,8.8,0;-.1204,8.9733,0;4.6523,14.6654,0;5.2933,14.3668,0;4.0593,16.2928,0;4.4017,15.3532,0;-2.9141,16.6405,0;-2.2716,17.4067,0;5.6356,13.4272,0;4.6961,13.0849,0;5.3413,15.6956,0;4.9989,16.6351,0;-3.0379,18.0492,0;-3.6804,17.283,0;-.467,7.0036,0;.5179,6.8303,0;1.0378,9.7849,0;.0529,9.9582,0;3.7128,14.323,0;4.0551,13.3835,0;3.1198,15.9504,0;3.4621,15.0108,0;-2.1478,15.9979,0;-1.5053,16.7642,0;5.978,12.4877,0;5.0384,12.1453,0;6.2808,16.0379,0;5.9385,16.9775,0;-3.8042,18.6918,0;-4.4467,17.9255,0;-.6403,6.0187,0;.3446,5.8454,0;1.2111,10.7698,0;.2262,10.9431,0;2.7732,13.9807,0;3.1155,13.0411,0;2.1802,15.6081,0;2.5226,14.6685,0;-1.3816,15.3554,0;-.7391,16.1217,0;6.3204,11.5481,0;5.3808,11.2057,0;7.2204,16.3803,0;6.878,17.3199,0;-4.5704,19.3343,0;-5.2129,18.568,0;-.8135,5.0339,0;.1713,4.8606,0;1.3844,11.7547,0;.3995,11.9279,0;1.8336,13.6383,0;2.176,12.6987,0;1.2406,15.2657,0;1.583,14.3261,0;-.6153,14.7129,0;.0272,15.4792,0;6.6627,10.6085,0;5.7232,10.2662,0;8.16,16.7226,0;7.8176,17.6622,0;-5.3367,19.9768,0;-5.9792,19.2105,0;4.7367,9.3746,0;4.5867,8.5216,0;5.9139,7.4088,0;6.7276,7.7053,0;7.8656,18.991,0;8.422,19.6546,0;10.1279,19.3545,0;10.4244,18.5408,0;-8.0434,21.0287,0;-8.5999,20.3651,0;-8.0069,18.7377,0;-7.154,18.5877,0;-2.67,4.0913,0;-2.1136,4.7549,0;-.1113,3.6411,0;-2.077,2.4639,0;7.0277,9.4111,0;9.3115,17.2135,0;-6.3376,20.7286,0;
DuplicatesCHEMBL5198748_m1_s0_p0_t1;CHEMBL5198748_m1_s0_p7_t0;CHEMBL5198748_m1_s0_p7_t1;CHEMBL5222334_s0_p0_t1;CHEMBL5222334_s0_p7_t0;CHEMBL5222334_s0_p7_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198748_m1_s0_p0_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198748_m1_s0_p0_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198748_m1_s0_p0_t1.sdf