CompChem-Database: details for selected entry

CHEMBL5197050_m2_p0 (2539900)

FormulaC48H74N4O4
MW771.14
InChIKeyXTJUMAZAKCSSSA-GMVSOQMBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms56
Number_Rings6
Number_Bonds135
Rotat_Bonds23
Unbranched_Chain18
Chiral_Centers6
ONatoms8
HB_Donor6
HB_Acceptor4
OpenEye_HB_Donors6
OpenEye_HB_Acceptors4
Lipinski_HB_Donors6
Lipinski_HB_Acceptors8
Lipinski_Violations3
XLogP30
XLogP8.76
logP9.9146
PSA122.72
MR230.901
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-233.48614
PM7_Total_Energy_ev-8823.66584
PM7_Electronic_Energy_ev-127139.47976
PM7_Dipole_Debye7.47654
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.597
PM7_LUMO_Energy_ev0.061
PM7_COSMO_Area_square_ang696.56
PM7_COSMO_Volue_cubic_ang1063.48
PM7_Electron_Affinity_ev-0.061
PM7_Ionization_Energy_ev8.597
PM7_Energy_Gap_ev8.658
PM7_Global_Hardness_ev4.329
PM7_Global_Softness_ev0.231000231000231
PM7_Chemical_Potential_ev-4.268
PM7_Electronigativity_ev4.268
PM7_Back_Donation_Energy_ev-1.08225
PM7_Electrophilicity_ev2.103929775929776
OPENEYE_Name(1~{S},4~{a}~{S},10~{a}~{R})-~{N}-[3-[8-[3-[[(1~{S},4~{a}~{S},10~{a}~{R})-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl]amino]propylamino]octylamino]propyl]-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxamide
SMILESc1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCCNCCCCCCCCNCCCNC(=O)C4(CCCC5(C4CCc6c5cc(cc6)O)C)C)C)C)O
Canonical_SMILESOc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NCCCNCCCCCCCCNCCCNC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)O)C
InChI1/C48H74N4O4/c1-45-23-11-25-47(3,41(45)21-17-35-15-19-37(53)33-39(35)45)43(55)51-31-13-29-49-27-9-7-5-6-8-10-28-50-30-14-32-52-44(56)48(4)26-12-24-46(2)40-34-38(54)20-16-36(40)18-22-42(46)48/h15-16,19-20,33-34,41-42,49-50,53-54H,5-14,17-18,21-32H2,1-4H3,(H,51,55)(H,52,56)/f/h51-52H
InChI_3D1S/C48H74N4O4/c1-45-23-11-25-47(3,41(45)21-17-35-15-19-37(53)33-39(35)45)43(55)51-31-13-29-49-27-9-7-5-6-8-10-28-50-30-14-32-52-44(56)48(4)26-12-24-46(2)40-34-38(54)20-16-36(40)18-22-42(46)48/h15-16,19-20,33-34,41-42,49-50,53-54H,5-14,17-18,21-32H2,1-4H3,(H,51,55)(H,52,56)/t41-,42-,45-,46-,47+,48+/m1/s1
AuxInfo1/1/N:31,32,33,34,35,36,37,38,39,40,19,20,41,42,1,2,15,16,3,4,17,18,21,22,23,24,43,44,47,48,45,46,5,6,7,8,11,12,9,10,25,26,13,14,27,28,29,30,51,52,49,50,55,56,53,54/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)/gE:(1,2)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;s7;s8;s15;s16;;;s19;s20;s19;s20;s17;s18;s9s21s25;s10s22s26;s13s23s25;s14s24s26;s27;s28;s29;s30;;s35;s35;s36;s37;s38;;;s39;s40;s41;s42;s41;s42;s13s45;s14s46;s43s47;s44s48;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s31;s31;s31;s32;s32;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;s50;s51;s52;s55;s56;/rC:.5098,.866,0;25.6772,3.5114,0;;26.6227,3.1711,0;1.5058,-.8814,0;26.0278,1.5309,0;1.5098,.8605,0;24.9116,2.8681,0;2.0078,-.0133,0;25.0869,1.8778,0;.4981,-.8737,0;26.798,2.1808,0;6.1842,1.4479,0;20.9408,.3327,0;2.0203,1.7335,0;23.961,3.2134,0;3.0288,1.7326,0;23.1859,2.5682,0;4.5328,-.9029,0;23.7133,-.4201,0;3.5212,-.8973,0;24.4878,.2307,0;5.0414,-.0275,0;22.7627,-.0718,0;3.5288,.8513,0;23.3645,1.5708,0;3.0202,-.024,0;24.3151,1.2226,0;4.5383,.8534,0;22.5867,.9273,0;2.526,.8453,0;24.1396,2.2071,0;4.2347,2.5769,0;21.7188,2.4469,0;13.1803,1.2127,0;13.9447,.568,0;12.4158,1.8573,0;14.7092,-.0766,0;11.6513,2.502,0;15.4737,-.7213,0;8.2413,3.1118,0;18.8837,-1.3311,0;10.8868,3.1466,0;16.2382,-1.3659,0;7.3008,2.7721,0;19.8242,-.9914,0;9.1818,3.4515,0;17.9432,-1.6708,0;6.3603,2.4323,0;20.7647,-.6516,0;10.1223,3.7913,0;17.0027,-2.0106,0;6.9487,.8033,0;20.1763,.9774,0;-.0076,-1.7364,0;27.7382,1.8403,0;.2628,1.3007,0;25.5893,4.0036,0;-.5,.0035,0;27.0051,3.4933,0;1.754,-1.3155,0;26.1143,1.0384,0;1.5511,1.9064,0;2.1083,2.2257,0;24.2114,3.6462,0;23.5788,3.5357,0;2.9435,2.2253,0;3.4996,1.9011,0;22.9366,3.0016,0;22.7161,2.397,0;5.002,-1.0756,0;4.4437,-1.3949,0;23.4628,-.8528,0;24.0962,-.7416,0;3.6058,-1.3901,0;3.0507,-1.0666,0;24.7377,-.2024,0;24.9579,.4012,0;5.4257,.2923,0;5.4233,-.3502,0;22.2627,-.0714,0;22.6751,-.5641,0;3.7787,.4182,0;23.4491,1.078,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;24.6319,2.2948,0;23.6474,2.1193,0;24.0519,2.6993,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;22.153,2.6949,0;21.2846,2.1989,0;21.4708,2.8811,0;12.8579,.8304,0;13.5026,1.5949,0;14.2671,.9503,0;13.6224,.1858,0;12.0935,1.4751,0;12.7381,2.2396,0;15.0315,.3056,0;14.3869,-.4589,0;11.329,2.1197,0;11.9736,2.8842,0;15.796,-.339,0;15.1514,-1.1035,0;8.0714,3.582,0;8.4112,2.6415,0;19.0536,-1.8014,0;18.7138,-.8608,0;10.5645,2.7644,0;11.2091,3.5288,0;16.5605,-.9837,0;15.9159,-1.7482,0;7.4706,2.3018,0;7.1309,3.2423,0;19.6544,-.5211,0;19.9941,-1.4616,0;9.012,3.9218,0;9.3517,2.9813,0;18.113,-2.1411,0;17.7733,-1.2006,0;5.978,2.7546,0;21.147,-.974,0;10.2104,4.2834,0;16.9146,-2.5028,0;.2396,-2.1711,0;27.8259,1.3481,0;
DuplicatesCHEMBL5197050_m2_p0;CHEMBL5222294_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197050_m2_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197050_m2_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197050_m2_p0.sdf