CompChem-Database: details for selected entry

CHEMBL111324_p7 (12321)

FormulaC51H80N4O2
MW781.22
InChIKeyNFZSWEFRCGCRKE-SIEAPQFENA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms137
Number_Heavy_Atoms57
Number_Rings4
Number_Bonds140
Rotat_Bonds33
Unbranched_Chain10
Chiral_Centers0
ONatoms6
HB_Donor4
HB_Acceptor0
OpenEye_HB_Donors7
OpenEye_HB_Acceptors0
Lipinski_HB_Donors4
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP13.9
logP7.2177
PSA72.73
MR250.661
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol645.46792
PM7_Total_Energy_ev-8648.26112
PM7_Electronic_Energy_ev-103810.84525
PM7_Dipole_Debye25.88153
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-15.298
PM7_LUMO_Energy_ev-8.333
PM7_COSMO_Area_square_ang877.98
PM7_COSMO_Volue_cubic_ang1122.54
PM7_Electron_Affinity_ev8.333
PM7_Ionization_Energy_ev15.298
PM7_Energy_Gap_ev6.965
PM7_Global_Hardness_ev3.4825
PM7_Global_Softness_ev0.2871500358937545
PM7_Chemical_Potential_ev-11.8155
PM7_Electronigativity_ev11.8155
PM7_Back_Donation_Energy_ev-0.870625
PM7_Electrophilicity_ev20.043939734386218
OPENEYE_Name(~{R})-(2-methoxyphenyl)methyl-[6-[[4-[4-[[6-[(2-methoxyphenyl)methylammonio]hexylammonio]methyl]phenyl]phenyl]methylammonio]hexyl]-nonyl-ammonium
SMILESc1ccc(c(c1)C[NH2+]CCCCCC[NH2+]Cc2ccc(cc2)c3ccc(cc3)C[NH2+]CCCCCC[NH+](Cc4ccccc4OC)CCCCCCCCC)OC
Canonical_SMILESCCCCCCCCC[N@@H+](Cc1ccccc1OC)CCCCCC[NH2+]Cc1ccc(cc1)c1ccc(cc1)C[NH2+]CCCCCC[NH2+]Cc1ccccc1OC
InChI1/C51H76N4O2/c1-4-5-6-7-8-12-21-38-55(43-49-24-15-17-26-51(49)57-3)39-22-13-11-20-36-53-41-45-29-33-47(34-30-45)46-31-27-44(28-32-46)40-52-35-18-9-10-19-37-54-42-48-23-14-16-25-50(48)56-2/h14-17,23-34,52-54H,4-13,18-22,35-43H2,1-3H3/p+4/fC51H80N4O2/h52-55H/q+4
InChI_3D1S/C51H76N4O2/c1-4-5-6-7-8-12-21-38-55(43-49-24-15-17-26-51(49)57-3)39-22-13-11-20-36-53-41-45-29-33-47(34-30-45)46-31-27-44(28-32-46)40-52-35-18-9-10-19-37-54-42-48-23-14-16-25-50(48)56-2/h14-17,23-34,52-54H,4-13,18-22,35-43H2,1-3H3/p+4
AuxInfo1/1/N:25,26,27,32,33,34,35,36,38,39,40,37,41,1,2,3,4,42,44,43,45,46,9,10,15,16,11,12,13,14,5,6,7,8,47,48,49,50,51,28,29,30,31,19,20,17,18,21,22,23,24,52,53,54,55,56,57/E:(27,28)(29,30)(31,32)(33,34)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s2;d5;s6;d7;s8;s3;s4;s5d6;s7d8s17;s11d12;s13d14;d9;d10;d15s21;d16s22;;;;s19;s20;s21;s22;s25;s32;s33;s34;s35;s36;;s38;;s40;s38;s40;s39;s37;s41;s42;s43;s44;s45;s46;s28s47;s29s48;s30s49;s31s50s51;s23s26;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s25;s26;s26;s26;s27;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;s49;s50;s50;s51;s51;s52;s53;s54;s52;s53;s54;s55;/rC:;12.5617,-15.8756,0;-.8675,.4975,0;11.6942,-15.3781,0;9.6948,-2.096,0;8.1897,-2.959,0;9.1821,-4.6897,0;10.6872,-3.8266,0;.8675,.4975,0;13.4292,-15.3781,0;9.1947,-1.224,0;7.6896,-2.087,0;9.6821,-5.5617,0;11.1872,-4.6986,0;-.8675,1.5027,0;11.6942,-14.3729,0;9.1897,-2.9591,0;9.6871,-3.8266,0;8.1896,-1.2151,0;10.6872,-5.5706,0;.8675,1.5027,0;13.4292,-14.3729,0;0,2.0104,0;12.5617,-13.8652,0;19.6412,-21.1855,0;-.866,3.5104,0;11.6957,-12.3652,0;7.6922,-.3476,0;11.1846,-6.4381,0;1.735,2.0001,0;14.2967,-13.8755,0;19.1437,-20.318,0;18.6463,-19.4505,0;18.1488,-18.583,0;17.6514,-17.7155,0;17.154,-16.848,0;16.6565,-15.9806,0;5.7024,3.1224,0;5.205,3.9899,0;13.1744,-9.9081,0;13.6719,-10.7756,0;6.1999,2.2549,0;12.677,-9.0406,0;4.3375,3.4925,0;16.1591,-15.1131,0;14.1693,-11.6431,0;6.6973,1.3874,0;12.1795,-8.1731,0;3.47,2.995,0;15.6616,-14.2456,0;14.6667,-12.5106,0;7.1948,.5199,0;11.6821,-7.3056,0;2.6025,2.4976,0;15.1642,-13.3781,0;0,3.0104,0;12.5617,-12.8652,0;0,-.5,0;12.5617,-16.3756,0;-1.3001,.2469,0;11.2616,-15.6288,0;10.1948,-2.0982,0;7.939,-3.3917,0;8.6821,-4.6875,0;10.9378,-3.394,0;1.3001,.2469,0;13.8618,-15.6288,0;9.4473,-.7924,0;7.1896,-2.087,0;9.4295,-5.9932,0;11.6872,-4.6986,0;-1.3012,1.7514,0;11.2605,-14.1242,0;19.2074,-21.4343,0;20.0749,-20.9368,0;19.8899,-21.6193,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;11.4457,-12.7983,0;11.9457,-11.9322,0;11.2627,-12.1152,0;8.1259,-.0988,0;7.2585,-.5963,0;10.7509,-6.6868,0;11.6184,-6.1894,0;1.9837,1.5664,0;1.4863,2.4339,0;14.5454,-14.3093,0;14.048,-13.4418,0;19.5775,-20.0693,0;18.71,-20.5668,0;19.08,-19.2018,0;18.2125,-19.6993,0;18.5826,-18.3343,0;17.7151,-18.8318,0;18.0852,-17.4668,0;17.2177,-17.9643,0;17.5877,-16.5993,0;16.7202,-17.0968,0;17.0903,-15.7318,0;16.2228,-16.2293,0;5.2687,2.8737,0;6.1362,3.3711,0;4.9563,4.4237,0;5.6387,4.2386,0;13.6082,-9.6594,0;12.7407,-10.1568,0;13.2381,-11.0243,0;14.1056,-10.5269,0;5.7661,2.0062,0;6.6336,2.5036,0;13.1107,-8.7919,0;12.2432,-9.2893,0;4.0888,3.9262,0;4.5862,3.0587,0;16.5928,-14.8643,0;15.7253,-15.3618,0;13.7356,-11.8918,0;14.6031,-11.3943,0;6.2636,1.1387,0;7.1311,1.6361,0;12.6133,-7.9244,0;11.7458,-8.4218,0;3.2213,3.4288,0;3.7187,2.5613,0;16.0954,-13.9968,0;15.2279,-14.4943,0;14.233,-12.7593,0;15.1005,-12.2618,0;7.6285,.7686,0;11.2483,-7.5543,0;2.8512,2.0638,0;6.761,.2712,0;12.1158,-7.0569,0;2.3538,2.9313,0;15.5979,-13.1293,0;
DuplicatesCHEMBL111324_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111324_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111324_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111324_p7.sdf