CompChem-Database: details for selected entry

CHEMBL5189427_m1_p7 (2531497)

FormulaC54H83N3O8
MW902.27
InChIKeyUOZCVILXUSAYGU-VOVSFHMRNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms148
Number_Heavy_Atoms65
Number_Rings6
Number_Bonds153
Rotat_Bonds28
Unbranched_Chain19
Chiral_Centers6
ONatoms11
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP11.76
logP8.556
PSA150.45
MR261.74
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-117.24727
PM7_Total_Energy_ev-10664.38234
PM7_Electronic_Energy_ev-157030.83468
PM7_Dipole_Debye36.53133
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.409
PM7_LUMO_Energy_ev-4.379
PM7_COSMO_Area_square_ang818.65
PM7_COSMO_Volue_cubic_ang1210.51
PM7_Electron_Affinity_ev4.379
PM7_Ionization_Energy_ev12.409
PM7_Energy_Gap_ev8.03
PM7_Global_Hardness_ev4.015
PM7_Global_Softness_ev0.24906600249066002
PM7_Chemical_Potential_ev-8.394
PM7_Electronigativity_ev8.394
PM7_Back_Donation_Energy_ev-1.00375
PM7_Electrophilicity_ev8.774500124533
OPENEYE_Name3-[[(4~{b}~{S},8~{S},8~{a}~{R})-8-methoxycarbonyl-4~{b},8-dimethyl-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl]oxycarbonylamino]propyl-[10-[[4-[[(4~{b}~{S},8~{S},8~{a}~{R})-8-methoxycarbonyl-4~{b},8-dimethyl-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl]oxy]-4-oxo-butyl]ammonio]decyl]ammonium
SMILESc1cc(cc2c1CCC3C2(CCCC3(C(=O)OC)C)C)OC(=O)CCC[NH2+]CCCCCCCCCC[NH2+]CCCNC(=O)Oc4ccc5c(c4)C6(CCCC(C6CC5)(C(=O)OC)C)C
Canonical_SMILESCOC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)OC(=O)CCC[NH2+]CCCCCCCCCC[NH2+]CCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)OC)C
InChI1/C54H81N3O8/c1-51-28-16-30-53(3,48(59)62-5)45(51)26-22-39-20-24-41(37-43(39)51)64-47(58)19-15-34-55-32-13-11-9-7-8-10-12-14-33-56-35-18-36-57-50(61)65-42-25-21-40-23-27-46-52(2,44(40)38-42)29-17-31-54(46,4)49(60)63-6/h20-21,24-25,37-38,45-46,55-56H,7-19,22-23,26-36H2,1-6H3,(H,57,61)/p+2/fC54H83N3O8/h55-57H/q+2
InChI_3D1S/C54H81N3O8/c1-51-28-16-30-53(3,48(59)62-5)45(51)26-22-39-20-24-41(37-43(39)51)64-47(58)19-15-34-55-32-13-11-9-7-8-10-12-14-33-56-35-18-36-57-50(61)65-42-25-21-40-23-27-46-52(2,44(40)38-42)29-17-31-54(46,4)49(60)63-6/h20-21,24-25,37-38,45-46,55-56H,7-19,22-23,26-36H2,1-6H3,(H,57,61)/p+2/t45-,46-,51-,52-,53+,54+/m1/s1
AuxInfo1/1/N:33,34,35,36,37,38,41,42,43,44,45,46,47,48,40,21,22,49,39,1,2,17,18,3,4,19,20,23,24,25,26,51,52,50,54,53,5,6,7,8,11,12,9,10,27,28,15,13,14,16,29,30,31,32,56,57,55,60,58,59,61,64,65,62,63/F:m/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;;s7;s8;s17;s18;;;s21;s22;s21;s22;s19;s20;s9s23s27;s10s24s28;s13s25s27;s14s26s28;s29;s30;s31;s32;;;s15;s39;;s41;s41;s42;s43;s44;s45;s46;;s40;s47;s48;s49;s49;s16s53;s50s51;s52s54;d13;d14;d15;d16;s11s15;s12s16;s13s37;s14s38;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;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;s51;s52;s52;s53;s53;s54;s54;s55;s56;s57;s56;s57;/rC:.5098,.866,0;4.7782,-18.5692,0;;4.7867,-17.5643,0;1.5058,-.8814,0;3.042,-17.5539,0;1.5098,.8605,0;3.9095,-19.0644,0;2.0078,-.0133,0;3.0413,-18.5567,0;.4981,-.8737,0;3.9185,-17.0567,0;6.1842,1.4479,0;.155,-21.9104,0;-1.0075,-1.7299,0;3.0623,-15.5511,0;2.0203,1.7335,0;3.9038,-20.0757,0;3.0288,1.7326,0;3.03,-20.5792,0;4.5328,-.9029,0;.4098,-19.0488,0;3.5212,-.8973,0;1.2886,-18.5478,0;5.0414,-.0275,0;.407,-20.0612,0;3.5288,.8513,0;2.1563,-20.0659,0;3.0202,-.024,0;2.1592,-19.0536,0;4.5383,.8534,0;1.2831,-20.5725,0;2.526,.8453,0;3.0218,-19.5594,0;4.2347,2.5769,0;2.4078,-21.9133,0;7.8892,1.143,0;-1.474,-22.4988,0;-1.5132,-2.5926,0;-2.0189,-3.4554,0;-5.5585,-9.4945,0;-4.6957,-10.0001,0;-5.0528,-8.6318,0;-3.833,-10.5058,0;-4.5472,-7.769,0;-2.9703,-11.0115,0;-4.0415,-6.9063,0;-2.1075,-11.5171,0;1.3434,-13.5398,0;-2.5245,-4.3181,0;-3.5358,-6.0436,0;-1.2448,-12.0228,0;2.2061,-14.0454,0;.4807,-13.0341,0;3.0689,-14.5511,0;-3.0302,-5.1808,0;-.3821,-12.5284,0;6.3603,2.4323,0;.4947,-22.8509,0;-1.5019,-.8606,0;2.193,-16.0454,0;-.0076,-1.7364,0;3.9251,-16.0567,0;6.9487,.8033,0;-.8294,-21.7343,0;.2628,1.3007,0;5.2095,-18.8222,0;-.5,.0035,0;5.2215,-17.3173,0;1.754,-1.3155,0;2.61,-17.3021,0;1.5511,1.9064,0;2.1083,2.2257,0;4.3966,-19.9908,0;4.0737,-20.546,0;2.9435,2.2253,0;3.4996,1.9011,0;3.3502,-20.9632,0;2.7066,-20.9605,0;5.002,-1.0756,0;4.4437,-1.3949,0;-.083,-19.1338,0;.2409,-18.5781,0;3.6058,-1.3901,0;3.0507,-1.0666,0;.969,-18.1633,0;1.6114,-18.166,0;5.4257,.2923,0;5.4233,-.3502,0;.2341,-20.5303,0;-.0851,-19.9727,0;3.7787,.4182,0;1.7234,-19.8158,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.2747,-19.128,0;2.7689,-19.9907,0;3.4532,-19.8123,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;2.7909,-21.592,0;2.0247,-22.2346,0;2.7291,-22.2964,0;8.0591,.6728,0;7.7193,1.6133,0;8.3595,1.3129,0;-1.8563,-22.1765,0;-1.0918,-22.8211,0;-1.7963,-22.881,0;-1.9446,-2.3398,0;-1.0818,-2.8454,0;-2.4502,-3.2025,0;-1.5875,-3.7082,0;-5.9898,-9.2417,0;-5.8113,-9.9259,0;-4.9486,-10.4315,0;-4.4429,-9.5688,0;-4.6214,-8.8846,0;-5.4842,-8.3789,0;-4.0858,-10.9372,0;-3.5802,-10.0744,0;-4.1158,-8.0219,0;-4.9785,-7.5162,0;-3.2231,-11.4428,0;-2.7174,-10.5801,0;-3.6101,-7.1591,0;-4.4729,-6.6535,0;-2.3604,-11.9485,0;-1.8547,-11.0858,0;1.0906,-13.9711,0;1.5962,-13.1084,0;-2.9559,-4.0653,0;-2.0931,-4.5709,0;-3.1045,-6.2964,0;-3.9672,-5.7907,0;-1.4976,-12.4542,0;-.992,-11.5914,0;2.459,-13.6141,0;1.9533,-14.4768,0;.7335,-12.6027,0;.2278,-13.4655,0;3.5035,-14.3039,0;-3.4615,-4.928,0;-.6349,-12.9598,0;-2.5988,-5.4337,0;-.1292,-12.0971,0;
DuplicatesCHEMBL5189427_m1_p7;CHEMBL5221971_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189427_m1_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189427_m1_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189427_m1_p7.sdf