CompChem-Database: details for selected entry

CHEMBL5197160_s0_p7 (2540010)

FormulaC52H71N12O9
MW1008.21
InChIKeyOWJOKOMNEUQNLB-KYFZOIMENA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms144
Number_Heavy_Atoms73
Number_Rings9
Number_Bonds152
Rotat_Bonds20
Unbranched_Chain6
Chiral_Centers1
ONatoms21
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors7
OpenEye_HB_Acceptors11
Lipinski_HB_Donors6
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP1.12
logP4.5049
PSA247.43
MR296.783
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-149.10182
PM7_Total_Energy_ev-12232.18284
PM7_Electronic_Energy_ev-170448.52388
PM7_Dipole_Debye23.85297
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.982
PM7_LUMO_Energy_ev-3.764
PM7_COSMO_Area_square_ang873.77
PM7_COSMO_Volue_cubic_ang1194.62
PM7_Electron_Affinity_ev3.764
PM7_Ionization_Energy_ev8.982
PM7_Energy_Gap_ev5.218
PM7_Global_Hardness_ev2.609
PM7_Global_Softness_ev0.3832886163280951
PM7_Chemical_Potential_ev-6.373
PM7_Electronigativity_ev6.373
PM7_Back_Donation_Energy_ev-0.65225
PM7_Electrophilicity_ev7.783658298198543
OPENEYE_Name3-[4-[4-[4-[[1-[3-[2-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]ethoxy]propanoyl]-4-piperidyl]methyl]piperazin-4-ium-1-yl]-1-piperidyl]-3-methoxy-anilino]-6-ethyl-5-(tetrahydropyran-4-ylamino)pyrazine-2-carboxamide
SMILESc1cc2c(c(c1)NCCOCCC(=O)N3CCC(CC3)C[NH+]4CCN(CC4)C5CCN(CC5)c6ccc(cc6OC)Nc7c(nc(c(n7)NC8CCOCC8)CC)C(=O)N)C(=O)N(C2=O)C9C(=O)NC(=O)CC9
Canonical_SMILESCOc1cc(ccc1N1CCC(CC1)N1CC[N@H+](CC1)C[C@@H]1CCN(CC1)C(=O)CCOCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)Nc1nc(NC2CCOCC2)c(nc1C(=O)N)CC
InChI1/C52H70N12O9/c1-3-38-48(55-34-15-27-72-28-16-34)59-49(46(57-38)47(53)67)56-35-7-8-40(42(31-35)71-2)62-21-13-36(14-22-62)61-25-23-60(24-26-61)32-33-11-19-63(20-12-33)44(66)17-29-73-30-18-54-39-6-4-5-37-45(39)52(70)64(51(37)69)41-9-10-43(65)58-50(41)68/h4-8,31,33-34,36,41,54H,3,9-30,32H2,1-2H3,(H2,53,67)(H2,55,56,59)(H,58,65,68)/p+1/fC52H71N12O9/h55-56,58,60H,53H2/q+1
InChI_3D1S/C52H70N12O9/c1-3-38-48(55-34-15-27-72-28-16-34)59-49(46(57-38)47(53)67)56-35-7-8-40(42(31-35)71-2)62-21-13-36(14-22-62)61-25-23-60(24-26-61)32-33-11-19-63(20-12-33)44(66)17-29-73-30-18-54-39-6-4-5-37-45(39)52(70)64(51(37)69)41-9-10-43(65)58-50(41)68/h4-8,31,33-34,36,41,54H,3,9-30,32H2,1-2H3,(H2,53,67)(H2,55,56,59)(H,58,65,68)/p+1/t41-/m1/s1
AuxInfo1/1/N:45,46,47,1,2,4,5,3,24,23,25,26,27,28,29,30,48,50,31,32,33,34,37,38,35,36,39,40,51,52,6,49,42,44,10,43,7,14,11,9,41,12,19,22,8,13,21,16,15,20,17,18,61,63,64,62,53,55,54,60,59,56,58,57,67,70,69,68,65,66,72,71,73/E:(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(27,28)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d7;s3;s5d6;d4s8;s6d9;;;d13;s14;s7;s8;;;s13;;s19;s23;;;;;;;s25;s26;s27;s28;;;s35;s36;s29;s30;s20s24;s25s26;s27s28;s29s30;;;s14s45;s22;s42;;s48;s50;s13d14;s15d16;s19s20;s9s33s34;s17s18s41;s22s31s32;s35s36s43;s37s38s49;s21;s10s15;s11s50;s16s44;d17;d18;d19;d20;d21;d22;s39s40;s12s46;s51s52;s1;s2;s3;s4;s5;s6;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;s42;s43;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s55;s61;s61;s62;s63;s64;s60;/rC:;.868,.5079,0;16.4364,-1.0735,0;0,-1.0058,0;17.4208,-1.2497,0;17.7313,.4574,0;1.736,0,0;1.736,-1.0071,0;16.0978,-.1271,0;18.07,-.489,0;.868,-1.5037,0;16.7435,.6432,0;20.3783,-1.79,0;20.0702,-3.4972,0;19.3891,-1.6115,0;19.081,-3.3187,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;21.0252,-1.0274,0;6.0615,-6.2566,0;5.626,1.128,0;4.863,.4815,0;8.6717,-5.7529,0;7.8051,-4.2499,0;13.7769,1.1694,0;13.4714,-.5385,0;15.8508,-3.2739,0;16.7152,-4.7783,0;7.8009,-6.255,0;6.9343,-4.752,0;14.7664,.9923,0;14.4609,-.7156,0;11.6152,-1.4667,0;10.753,.0386,0;10.743,-1.9663,0;9.8808,-.4609,0;14.9792,-3.7747,0;15.8436,-5.2791,0;5.0358,-.5035,0;8.6694,-4.7529,0;13.1344,.403,0;16.7143,-3.7782,0;20.7493,-5.3784,0;17.0536,2.3472,0;20.4097,-4.4378,0;5.1957,-5.7561,0;9.2705,-3.1094,0;1.7328,-3.7542,0;4.33,-5.2557,0;2.5985,-4.2547,0;20.7139,-2.732,0;18.7357,-2.375,0;6.7536,-.2023,0;15.1134,.049,0;3.2858,-.5036,0;6.9278,-5.7571,0;11.6159,-.4667,0;9.8715,-1.4658,0;22.009,-1.2064,0;19.0536,-.6695,0;.867,-3.2537,0;18.4374,-4.084,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;20.6882,-.0859,0;6.0609,-7.2566,0;14.9712,-4.7798,0;16.4066,1.5847,0;3.4642,-4.7552,0;-.4337,.2487,0;.868,1.0079,0;16.1135,-1.4553,0;-.4327,-1.2564,0;17.5893,-1.7205,0;18.0559,.8377,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;9.164,-5.6654,0;8.8429,-6.2227,0;7.4843,-3.8664,0;8.1274,-3.8677,0;13.344,1.4196,0;13.9486,1.6389,0;13.4697,-1.0385,0;12.9786,-.6232,0;16.1737,-2.8922,0;15.5306,-2.8899,0;16.8856,-5.2483,0;17.2076,-4.6915,0;8.1229,-6.6376,0;7.4808,-6.6391,0;6.4415,-4.8366,0;6.7645,-4.2817,0;14.7667,1.4923,0;15.2587,1.0799,0;14.8923,-.9683,0;14.2878,-1.1846,0;12.1077,-1.3807,0;11.785,-1.937,0;10.4333,.4231,0;11.0764,.42,0;11.0638,-2.3498,0;10.4218,-2.3494,0;9.3878,-.5441,0;9.7123,.0099,0;14.8101,-3.3042,0;14.4863,-3.8586,0;15.5229,-5.6627,0;16.1649,-5.6621,0;4.9495,-.996,0;9.1618,-4.8395,0;12.8136,.7865,0;16.8868,-3.3089,0;20.279,-5.5482,0;21.2196,-5.2086,0;20.9191,-5.8487,0;17.4348,2.0238,0;16.6723,2.6707,0;17.377,2.7285,0;19.9394,-4.6076,0;20.88,-4.268,0;4.9455,-6.189,0;5.446,-5.3233,0;8.8009,-2.9376,0;9.74,-3.2811,0;1.4825,-4.1871,0;1.983,-3.3213,0;4.0797,-5.6885,0;4.5802,-4.8228,0;2.8487,-3.8218,0;2.3483,-4.6875,0;7.2238,-.3724,0;22.1775,-1.6771,0;22.3325,-.8251,0;19.3776,-.2887,0;.4339,-3.5035,0;18.6079,-4.5541,0;9.3796,-1.3763,0;
DuplicatesCHEMBL5197160_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197160_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197160_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197160_s0_p7.sdf