CompChem-Database: details for selected entry

CHEMBL5192771 (2535199)

FormulaC51H71N3O11
MW902.14
InChIKeyPELBGJBHFKHRKB-RMSXYIAVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms65
Number_Rings7
Number_Bonds142
Rotat_Bonds19
Unbranched_Chain4
Chiral_Centers11
ONatoms14
HB_Donor2
HB_Acceptor7
OpenEye_HB_Donors2
OpenEye_HB_Acceptors7
Lipinski_HB_Donors2
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP6.33
logP7.9045
PSA185.4
MR244.147
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-476.46875
PM7_Total_Energy_ev-11031.0417
PM7_Electronic_Energy_ev-167814.75594
PM7_Dipole_Debye5.01042
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.25
PM7_LUMO_Energy_ev-1.631
PM7_COSMO_Area_square_ang709.63
PM7_COSMO_Volue_cubic_ang1124.52
PM7_Electron_Affinity_ev1.631
PM7_Ionization_Energy_ev9.25
PM7_Energy_Gap_ev7.619
PM7_Global_Hardness_ev3.8095
PM7_Global_Softness_ev0.262501640635254
PM7_Chemical_Potential_ev-5.4405
PM7_Electronigativity_ev5.4405
PM7_Back_Donation_Energy_ev-0.952375
PM7_Electrophilicity_ev3.884898313426959
OPENEYE_Name(5-methoxy-1-methyl-4,7-dioxo-indol-3-yl)methyl 4-[2-[[(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},8~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-acetoxy-8-(acetoxymethyl)-1-isopropenyl-5~{a},5~{b},8,11~{a}-tetramethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carbonyl]amino]ethylamino]-4-oxo-butanoate
SMILESc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COC(=O)CCC(=O)NCCNC(=O)C34CCC(C3C5CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)COC(=O)C)OC(=O)C)C)C(=C)C
Canonical_SMILESCOC1=CC(=O)c2c(C1=O)c(COC(=O)CCC(=O)NCCNC(=O)[C@@]13CC[C@H]([C@@H]3[C@@H]3[C@](CC1)(C)[C@]1(C)CC[C@@H]4[C@]([C@H]1CC3)(C)CC[C@@H]([C@@]4(C)COC(=O)C)OC(=O)C)C(=C)C)cn2C
InChI1/C51H71N3O11/c1-29(2)33-15-20-51(46(61)53-24-23-52-40(58)13-14-41(59)63-27-32-26-54(9)44-35(57)25-36(62-10)45(60)42(32)44)22-21-49(7)34(43(33)51)11-12-38-47(5)18-17-39(65-31(4)56)48(6,28-64-30(3)55)37(47)16-19-50(38,49)8/h25-26,33-34,37-39,43H,1,11-24,27-28H2,2-10H3,(H,52,58)(H,53,61)/f/h52-53H
InChI_3D1S/C51H71N3O11/c1-29(2)33-15-20-51(46(61)53-24-23-52-40(58)13-14-41(59)63-27-32-26-54(9)44-35(57)25-36(62-10)45(60)42(32)44)22-21-49(7)34(43(33)51)11-12-38-47(5)18-17-39(65-31(4)56)48(6,28-64-30(3)55)37(47)16-19-50(38,49)8/h25-26,33-34,37-39,43H,1,11-24,27-28H2,2-10H3,(H,52,58)(H,53,61)/t33-,34+,37+,38+,39-,43+,47-,48-,49+,50+,51-/m0/s1
AuxInfo1/1/N:9,37,39,38,41,43,40,42,44,45,17,18,47,48,16,19,20,24,23,21,25,22,51,50,5,1,46,49,10,14,13,3,26,27,7,8,29,28,31,12,15,2,30,4,6,11,34,36,33,35,32,54,53,52,60,59,56,58,61,55,57,62,64,65,63/F:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s2;s4s5;d5s6;;d9;;;;;;;;s17;;;s16;;s19;s20;s22;s10s16;s17;s18;s19;s26s27;s20;s11s21s22s30;s25s27;s24s28s29;s23s28s33;s29s31;s10;s13;s14;s33;s34;s35;s36;;;s3;s12;s15s47;s36;;s50;s1s4s44;s11s50;s12s51;d6;d7;d11;d12;d13;d14;d15;s8s45;s13s31;s15s46;s14s49;s1;s5;s9;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s53;s54;/rC:3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;5.6575,-7.6196,0;5.5529,-8.6141,0;1.0357,-8.1547,0;-.7777,-4.1909,0;3.0577,-18.2303,0;-1.6542,-15.2293,0;2.0755,-3.264,0;3.6452,-8.3747,0;3.8495,-11.4959,0;3.7449,-12.4904,0;1.0042,-13.7105,0;3.4312,-15.474,0;2.6452,-8.3747,0;1.4226,-9.7324,0;1.1088,-12.716,0;3.5358,-14.4794,0;1.318,-10.7269,0;3.9542,-9.3258,0;3.0405,-10.9081,0;2.8314,-12.8971,0;1.8132,-14.2983,0;3.1451,-9.9135,0;2.5176,-15.8806,0;2.3361,-9.3257,0;2.127,-11.3147,0;2.7268,-13.8916,0;2.0224,-12.3093,0;1.7087,-15.2928,0;6.3619,-9.2019,0;3.6169,-19.0593,0;-2.6154,-14.9536,0;2.936,-11.9026,0;1.9178,-13.3038,0;.6067,-11.2806,0;.9414,-16.8657,0;3.0028,2.268,0;-1.732,-.0025,0;3.2345,-1.9769,0;.1733,-3.8819,0;1.1244,-3.573,0;.0265,-14.8104,0;.5005,-6.5074,0;-.2426,-5.8382,0;2.6938,1.3169,0;1.2436,-7.1765,0;-.9857,-5.169,0;.8675,-1.4978,0;.868,2.5138,0;.0846,-8.4636,0;-1.5209,-3.5217,0;2.0602,-18.3,0;-1.4123,-16.1996,0;2.8186,-3.9332,0;-.8653,-.5013,0;3.4962,-17.3315,0;2.2834,-2.2858,0;-.9348,-14.5347,0;3.7858,.5023,0;-.4337,1.2545,0;6.1143,-7.4162,0;5.253,-7.3257,0;3.5929,-7.8775,0;4.1343,-8.2708,0;4.0687,-11.0465,0;4.3301,-11.6337,0;4.2437,-12.4555,0;3.8659,-12.9756,0;.785,-14.1599,0;.5236,-13.5726,0;3.93,-15.4391,0;3.5521,-15.9591,0;2.1561,-8.2707,0;2.6975,-7.8774,0;.9238,-9.7673,0;1.3016,-9.2473,0;.61,-12.7508,0;.9879,-12.2308,0;3.755,-14.03,0;4.0164,-14.6173,0;1.0988,-11.1763,0;.8374,-10.5891,0;4.2041,-9.7588,0;2.636,-10.6141,0;3.2359,-13.191,0;2.2177,-14.5922,0;3.5781,-10.1636,0;2.158,-16.228,0;6.068,-9.6064,0;6.6558,-8.7974,0;6.7664,-9.4958,0;3.2024,-19.3389,0;4.0314,-18.7798,0;3.8965,-19.4739,0;-2.7532,-15.4342,0;-2.4776,-14.473,0;-3.096,-14.8158,0;3.2299,-11.4981,0;2.642,-12.3071,0;3.3404,-12.1965,0;1.6239,-13.7083,0;2.2117,-12.8993,0;1.5133,-13.0099,0;.3127,-11.6851,0;.9006,-10.8761,0;.2022,-10.9867,0;1.3908,-17.0849,0;.492,-16.6465,0;.7222,-17.3151,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.389,-2.4524,0;3.71,-1.8224,0;.0188,-3.4064,0;.3278,-4.3575,0;1.2789,-4.0485,0;.9699,-3.0974,0;-.1114,-15.291,0;.1643,-14.3297,0;.1659,-6.8789,0;.8351,-6.1358,0;.092,-5.4666,0;-.5772,-6.2098,0;1.7192,-7.022,0;-1.4612,-5.3235,0;
DuplicatesCHEMBL5192771
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192771.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192771.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192771.sdf