CompChem-Database: details for selected entry

CHEMBL5191840_s0_p0_t1 (2534180)

FormulaC54H58N11O6
MW957.12
InChIKeyOBNTYMXLWIFLNK-AMIMVKRONA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms129
Number_Heavy_Atoms71
Number_Rings10
Number_Bonds138
Rotat_Bonds14
Unbranched_Chain5
Chiral_Centers4
ONatoms17
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors4
Lipinski_HB_Acceptors17
Lipinski_Violations2
XLogP30
XLogP4.84
logP5.6543
PSA202.42
MR286.657
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol149.61365
PM7_Total_Energy_ev-11226.26989
PM7_Electronic_Energy_ev-159961.20473
PM7_Dipole_Debye24.03521
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.024
PM7_LUMO_Energy_ev-3.07
PM7_COSMO_Area_square_ang793.45
PM7_COSMO_Volue_cubic_ang1171.93
PM7_Electron_Affinity_ev3.07
PM7_Ionization_Energy_ev11.024
PM7_Energy_Gap_ev7.954
PM7_Global_Hardness_ev3.977
PM7_Global_Softness_ev0.25144581342720645
PM7_Chemical_Potential_ev-7.047
PM7_Electronigativity_ev7.047
PM7_Back_Donation_Energy_ev-0.99425
PM7_Electrophilicity_ev6.243425823485039
OPENEYE_Name(1~{R},2~{S})-2-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-~{N}-[4-[4-[3-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-5-yl]prop-2-ynyl]piperazin-1-ium-1-yl]but-2-ynyl]cyclohexanecarboxamide
SMILESC(#CCN1CC[NH+](CC1)CC#CCNC(=O)C2CCCCC2C(=O)N3CCCC(C3)n4c5c(c(n4)c6ccc(cc6)Oc7ccccc7)c(ncn5)N)c8ccc9c(c8)CN(C9=O)C1C(=O)NC(=O)CC1
Canonical_SMILESO=C1CC[C@H](C(=O)N1)N1Cc2c(C1=O)ccc(c2)C#CCN1CC[N@H+](CC1)CC#CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
InChI1/C54H57N11O6/c55-49-47-48(37-17-19-41(20-18-37)71-40-12-2-1-3-13-40)60-65(50(47)58-35-57-49)39-11-9-27-63(34-39)53(69)44-15-5-4-14-43(44)51(67)56-24-6-7-25-61-28-30-62(31-29-61)26-8-10-36-16-21-42-38(32-36)33-64(54(42)70)45-22-23-46(66)59-52(45)68/h1-3,12-13,16-21,32,35,39,43-45H,4-5,9,11,14-15,22-31,33-34H2,(H,56,67)(H2,55,57,58)(H,59,66,68)/p+1/fC54H58N11O6/h56,59,61H,55H2/q+1
InChI_3D1S/C54H57N11O6/c55-49-47-48(37-17-19-41(20-18-37)71-40-12-2-1-3-13-40)60-65(50(47)58-35-57-49)39-11-9-27-63(34-39)53(69)44-15-5-4-14-43(44)51(67)56-24-6-7-25-61-28-30-62(31-29-61)26-8-10-36-16-21-42-38(32-36)33-64(54(42)70)45-22-23-46(66)59-52(45)68/h1-3,12-13,16-21,32,35,39,43-45H,4-5,9,11,14-15,22-31,33-34H2,(H,56,67)(H2,55,57,58)(H,59,66,68)/p+1/t39-,43-,44+,45-/m1/s1
AuxInfo1/1/N:5,6,7,37,36,3,4,2,38,1,41,12,13,40,39,8,9,10,14,15,11,35,34,53,54,52,42,46,47,43,44,16,33,45,17,18,20,22,51,23,24,21,50,49,48,29,19,25,27,26,32,30,31,28,63,64,56,55,59,57,65,62,61,60,58,67,70,68,69,66,71/E:(2,3)(12,13)(17,18)(19,20)(28,29)(30,31)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;s5;;;;d8;s6;d7;d9;s10;;;s1s8d16;;s9d10;s11;s16d21;d12s13;s14d15;s19s20;d19;s19;s21;;;;;s22;s29;s34;;s36;;s36;s37;s38;s38;;;;s43;s44;s30s35;s31s39;s32s40s49;s41s45;s2;s3;s4;d17s26;s17d27;d25;s26s51s57;s29s30;s28s33s48;s31s42s45;s43s44s52;s27;s32s53;s46s47s54;d28;d29;d30;d31;d32;s23s24;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s33;s33;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;s49;s50;s51;s52;s52;s53;s53;s54;s54;s59;s63;s63;s64;s65;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-6.4998,7.5183,0;-6.1568,6.579,0;6.5858,13.3294,0;5.6143,13.5665,0;6.8718,12.3711,0;;1.3487,10.3494,0;1.7552,12.0361,0;.868,-.4979,0;4.9217,12.838,0;6.1792,11.6426,0;2.3259,10.1139,0;2.7324,11.8006,0;.868,1.5137,0;-3.1647,10.1129,0;0,1.0058,0;-1.3992,11.0659,0;1.0683,11.3093,0;1.736,-.0013,0;1.736,1.0058,0;5.2006,11.8723,0;3.0227,10.8383,0;-.633,11.7194,0;-2.2574,11.5929,0;-1.4206,10.0605,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-5.4272,12.5207,0;-6.5436,10.1637,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-8.8878,12.8076,0;-8.8877,11.8076,0;-4.4936,15.0098,0;-8.0247,13.3127,0;-8.0157,11.3076,0;-3.5081,14.84,0;-5.1344,14.2353,0;-3.4701,3.9957,0;-4.3331,2.4908,0;-3.7977,13.1293,0;-4.342,4.4957,0;-5.205,2.9908,0;5.0358,.5023,0;-7.1527,12.8127,0;-7.1438,11.8076,0;-3.1569,13.9037,0;-2.6024,2.4982,0;-6.8427,8.4577,0;-5.8139,5.6396,0;-3.1348,11.1131,0;-2.3076,9.5866,0;-1.0174,12.6501,0;-2.0215,12.572,0;6.7536,.2013,0;3.2858,.5022,0;-4.7897,13.2911,0;-3.4699,2.9957,0;-.5684,9.5372,0;-7.1856,9.397,0;-5.2137,3.9957,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-5.0787,11.5834,0;-5.5586,9.991,0;3.9949,10.604,0;6.9303,13.6918,0;5.4734,14.0463,0;7.358,12.2547,0;-.4327,-.2506,0;1.0037,9.9875,0;1.6129,12.5154,0;.8677,-.9979,0;4.436,12.9566,0;6.3222,11.1635,0;2.4661,9.6339,0;3.0759,12.164,0;.868,2.0137,0;-3.6047,9.8753,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;-9.0606,13.2768,0;-9.38,12.7198,0;-9.3802,11.8939,0;-9.0578,11.3374,0;-4.3249,15.4805,0;-4.9281,15.2572,0;-7.7048,13.697,0;-8.3479,13.6942,0;-8.3367,10.9242,0;-7.6947,10.9242,0;-3.0164,14.9307,0;-3.511,15.34,0;-5.4577,14.6168,0;-5.5667,13.984,0;-2.9776,3.9094,0;-3.3,4.4659,0;-4.653,2.1066,0;-4.0099,2.1093,0;-3.9636,12.6576,0;-3.3625,12.8831,0;-4.0209,4.8791,0;-4.663,4.879,0;-5.698,3.0743,0;-5.3737,2.5201,0;4.9494,.9948,0;-6.984,13.2834,0;-6.6518,11.8968,0;-2.7261,14.1575,0;-2.8512,2.0645,0;-2.3537,2.932,0;-6.373,8.6291,0;-7.3124,8.2862,0;-6.2835,5.4681,0;-5.3442,5.8111,0;7.2238,.3715,0;-.582,9.0374,0;-.1288,9.7754,0;-7.6781,9.4834,0;-5.7057,3.9065,0;
DuplicatesCHEMBL5191840_s0_p0_t1;CHEMBL5191840_s0_p7_t0;CHEMBL5191840_s0_p7_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191840_s0_p0_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191840_s0_p0_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191840_s0_p0_t1.sdf