CompChem-Database: details for selected entry

CHEMBL5197160_s0_p0 (2540009)

FormulaC52H70N12O9
MW1007.2
InChIKeyOWJOKOMNEUQNLB-TWHXBMBVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms73
Number_Rings9
Number_Bonds151
Rotat_Bonds20
Unbranched_Chain6
Chiral_Centers1
ONatoms21
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors12
Lipinski_HB_Donors5
Lipinski_HB_Acceptors21
Lipinski_Violations2
XLogP30
XLogP1.12
logP4.2907
PSA246.23
MR295.821
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-272.78136
PM7_Total_Energy_ev-12224.35104
PM7_Electronic_Energy_ev-165540.33226
PM7_Dipole_Debye6.41828
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.509
PM7_LUMO_Energy_ev-1.128
PM7_COSMO_Area_square_ang895.88
PM7_COSMO_Volue_cubic_ang1205.57
PM7_Electron_Affinity_ev1.128
PM7_Ionization_Energy_ev7.509
PM7_Energy_Gap_ev6.381
PM7_Global_Hardness_ev3.1905
PM7_Global_Softness_ev0.3134304967873374
PM7_Chemical_Potential_ev-4.3185
PM7_Electronigativity_ev4.3185
PM7_Back_Donation_Energy_ev-0.797625
PM7_Electrophilicity_ev2.9226519746121298
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-1-yl]-1-piperidyl]-3-methoxy-anilino]-6-ethyl-5-(tetrahydropyran-4-ylamino)pyrazine-2-carboxamide
SMILESc1cc2c(c(c1)NCCOCCC(=O)N3CCC(CC3)CN4CCN(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)N1CCN(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)/f/h55-56,58H,53H2
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)/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:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;.868,.5079,0;-11.7684,4.6345,0;0,-1.0058,0;-12.6342,5.135,0;-13.507,3.6354,0;1.736,0,0;1.736,-1.0071,0;-11.772,3.6293,0;-13.5034,4.6406,0;.868,-1.5037,0;-12.6412,3.1246,0;-15.2314,6.6492,0;-14.3609,8.1498,0;-14.362,6.1448,0;-13.4915,7.6454,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-16.0991,6.1522,0;-4.3304,-5.5008,0;5.626,1.128,0;4.863,.4815,0;-6.9401,-4.9941,0;-6.0718,-3.4921,0;-9.1623,3.1226,0;-10.0306,1.6206,0;-10.4691,6.5043,0;-10.7701,8.213,0;-6.0699,-5.4972,0;-5.2015,-3.9952,0;-10.0325,3.6257,0;-10.9009,2.1236,0;-9.2111,-.2862,0;-7.5812,.3078,0;-8.867,-1.2305,0;-7.237,-.6365,0;-9.4792,6.6787,0;-9.7802,8.3874,0;5.0358,-.5035,0;-6.9366,-3.9941,0;-9.1657,2.1226,0;-11.1096,7.2723,0;-14.3595,10.1498,0;-13.5125,1.6277,0;-14.3602,9.1498,0;-3.4641,-5.0013,0;-7.5358,-2.3499,0;.0011,-3.0032,0;-2.5978,-4.5017,0;-.8652,-3.5027,0;-15.2265,7.6492,0;-13.4877,6.6405,0;6.7536,-.2023,0;-10.9062,3.1288,0;3.2858,-.5036,0;-5.1962,-5.0003,0;-8.5665,.4784,0;-7.8782,-1.4103,0;-16.9634,6.6552,0;-14.367,5.1448,0;.8674,-2.5037,0;-12.6258,8.1461,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-16.1026,5.1522,0;-4.331,-6.5008,0;-9.1297,7.6211,0;-12.6448,2.1246,0;-1.7315,-4.0022,0;-.4337,.2487,0;.868,1.0079,0;-11.3349,4.8836,0;-.4327,-1.2564,0;-12.6324,5.635,0;-13.9416,3.3882,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-7.4323,-4.9061,0;-7.1118,-5.4637,0;-5.7505,-3.1089,0;-6.3937,-3.1095,0;-8.6701,3.0346,0;-8.9905,3.5922,0;-10.3518,1.2374,0;-9.7087,1.238,0;-10.9027,6.2552,0;-10.2986,6.0343,0;-10.7706,8.713,0;-11.2627,8.299,0;-6.3922,-5.8794,0;-5.7502,-5.8817,0;-4.7088,-4.0803,0;-5.0312,-3.5251,0;-9.7101,4.0079,0;-10.3522,4.0102,0;-11.3935,2.2088,0;-11.0712,1.6536,0;-9.532,.0973,0;-9.6443,-.5359,0;-7.0889,.3953,0;-7.5823,.8078,0;-9.3595,-1.3166,0;-8.8687,-1.7305,0;-6.914,-1.0182,0;-6.8046,-.3855,0;-9.4802,6.1787,0;-8.9871,6.5899,0;-9.3481,8.639,0;-9.9521,8.8569,0;4.9495,-.996,0;-7.4292,-4.0802,0;-8.6732,2.2087,0;-11.4314,6.8897,0;-14.8595,10.1501,0;-13.8595,10.1494,0;-14.3591,10.6498,0;-13.2641,1.1938,0;-13.761,2.0616,0;-13.9464,1.3792,0;-14.8602,9.1501,0;-13.8602,9.1494,0;-3.2143,-5.4344,0;-3.7139,-4.5681,0;-7.0661,-2.1787,0;-8.0056,-2.5211,0;.2509,-3.4364,0;-.2486,-2.5701,0;-2.348,-4.9349,0;-2.8475,-4.0686,0;-1.1149,-3.0696,0;-.6154,-3.9359,0;7.2238,-.3724,0;-16.9617,7.1552,0;-17.3973,6.4067,0;-14.8012,4.897,0;1.3003,-2.7539,0;-12.6263,8.6461,0;
DuplicatesCHEMBL5197160_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197160_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197160_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197160_s0_p0.sdf