CompChem-Database: details for selected entry

CHEMBL5193859_s0_p0_t1 (2536410)

FormulaC51H54N11O6
MW917.06
InChIKeyARVCEYIICUOCKC-WSYQMZLGNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms122
Number_Heavy_Atoms68
Number_Rings9
Number_Bonds130
Rotat_Bonds16
Unbranched_Chain5
Chiral_Centers2
ONatoms17
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors4
Lipinski_HB_Acceptors17
Lipinski_Violations2
XLogP30
XLogP3.88
logP5.0182
PSA202.42
MR274.35
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol149.23183
PM7_Total_Energy_ev-10803.68973
PM7_Electronic_Energy_ev-152385.8059
PM7_Dipole_Debye31.78442
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.426
PM7_LUMO_Energy_ev-3.328
PM7_COSMO_Area_square_ang751.55
PM7_COSMO_Volue_cubic_ang1120.39
PM7_Electron_Affinity_ev3.328
PM7_Ionization_Energy_ev10.426
PM7_Energy_Gap_ev7.098
PM7_Global_Hardness_ev3.549
PM7_Global_Softness_ev0.2817695125387433
PM7_Chemical_Potential_ev-6.877
PM7_Electronigativity_ev6.877
PM7_Back_Donation_Energy_ev-0.88725
PM7_Electrophilicity_ev6.662880952380952
OPENEYE_Name5-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]-~{N}-[4-[4-[3-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-5-yl]prop-2-ynyl]piperazin-1-ium-1-yl]but-2-ynyl]-5-oxo-pentanamide
SMILESC(#CCN1CC[NH+](CC1)CC#CCNC(=O)CCCC(=O)N2CCCC(C2)n3c4c(c(n3)c5ccc(cc5)Oc6ccccc6)c(ncn4)N)c7ccc8c(c7)CN(C8=O)C9C(=O)NC(=O)CC9
Canonical_SMILESO=C(NCC#CC[N@@H+]1CCN(CC1)CC#Cc1ccc2c(c1)CN(C2=O)[C@H]1CCC(=O)NC1=O)CCCC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
InChI1/C51H53N11O6/c52-48-46-47(36-16-18-40(19-17-36)68-39-11-2-1-3-12-39)57-62(49(46)55-34-54-48)38-10-8-26-60(33-38)45(65)14-6-13-43(63)53-23-4-5-24-58-27-29-59(30-28-58)25-7-9-35-15-20-41-37(31-35)32-61(51(41)67)42-21-22-44(64)56-50(42)66/h1-3,11-12,15-20,31,34,38,42H,6,8,10,13-14,21-30,32-33H2,(H,53,63)(H2,52,54,55)(H,56,64,66)/p+1/fC51H54N11O6/h53,56,58H,52H2/q+1
InChI_3D1S/C51H53N11O6/c52-48-46-47(36-16-18-40(19-17-36)68-39-11-2-1-3-12-39)57-62(49(46)55-34-54-48)38-10-8-26-60(33-38)45(65)14-6-13-43(63)53-23-4-5-24-58-27-29-59(30-28-58)25-7-9-35-15-20-41-37(31-35)32-61(51(41)67)42-21-22-44(64)56-50(42)66/h1-3,11-12,15-20,31,34,38,42H,6,8,10,13-14,21-30,32-33H2,(H,53,63)(H2,52,54,55)(H,56,64,66)/p+1/t38-,42+/m1/s1
AuxInfo1/1/N:5,6,7,3,4,51,2,36,1,37,12,13,50,49,8,9,10,14,15,11,35,34,47,48,46,38,42,43,39,40,16,33,41,17,18,20,22,45,23,24,21,44,32,29,31,19,25,27,26,30,28,60,61,53,52,56,54,62,59,58,57,55,67,64,66,65,63,68/E:(2,3)(11,12)(16,17)(18,19)(27,28)(29,30)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;;s39;s40;s30s35;s37s41;s2;s3;s4;s31;s32;s49s50;d17s26;s17d27;d25;s26s45s54;s29s30;s28s33s44;s31s38s41;s39s40s46;s27;s32s47;s42s43s48;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;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s56;s60;s60;s61;s62;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-8.9035,3.3267,0;-7.9196,3.5051,0;-27.1664,1.9827,0;-26.1978,2.2312,0;-27.4411,1.0212,0;;-21.8947,-.9356,0;-22.321,.7462,0;.868,-.4979,0;-25.4967,1.5109,0;-26.74,.3008,0;-22.8691,-1.1826,0;-23.2954,.4992,0;.868,1.5137,0;-17.3788,-1.1192,0;0,1.0058,0;-19.1554,-.187,0;-21.6256,.0275,0;1.736,-.0013,0;1.736,1.0058,0;-25.7643,.542,0;-23.5744,-.4664,0;-19.9292,.4575,0;-18.3034,.3501,0;-19.1222,-1.1921,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-15.1448,1.3149,0;-11.2089,2.0285,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-16.1075,3.7929,0;-17.0909,3.6116,0;-15.4576,3.026,0;-4.3331,2.4908,0;-3.4701,3.9957,0;-16.7813,1.9043,0;-5.205,2.9908,0;-4.342,4.4957,0;5.0358,.5023,0;-17.4311,2.6712,0;-2.6024,2.4982,0;-9.8875,3.1483,0;-6.9356,3.6835,0;-14.1608,1.4933,0;-12.1929,1.8501,0;-13.1768,1.6717,0;-17.4205,-.1194,0;-18.2297,-1.6556,0;-19.5558,1.3926,0;-18.5508,1.3263,0;6.7536,.2013,0;3.2858,.5022,0;-15.7912,2.0778,0;-3.4699,2.9957,0;-19.9682,-1.7253,0;-10.8715,2.9699,0;-5.2137,3.9957,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-15.4822,.3736,0;-10.5624,1.2656,0;-24.5437,-.7121,0;-27.5151,2.341,0;-26.0625,2.7126,0;-27.926,.899,0;-.4327,-.2506,0;-21.5455,-1.2934,0;-22.1843,1.2272,0;.8677,-.9979,0;-25.0124,1.6351,0;-26.8774,-.18,0;-23.0036,-1.6642,0;-23.643,.8586,0;.868,2.0137,0;-16.9361,-1.3516,0;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;-16.2817,4.2616,0;-15.6759,4.0454,0;-17.5837,3.6965,0;-17.0938,4.1116,0;-15.1388,3.4112,0;-15.0224,2.7798,0;-4.0099,2.1093,0;-4.653,2.1066,0;-3.3,4.4659,0;-2.9776,3.9094,0;-16.6099,1.4347,0;-17.2136,1.6531,0;-5.3737,2.5201,0;-5.698,3.0743,0;-4.663,4.879,0;-4.0209,4.8791,0;4.9494,.9948,0;-17.8649,2.92,0;-2.8512,2.0645,0;-2.3537,2.932,0;-9.7983,2.6563,0;-9.9767,3.6403,0;-7.0248,4.1755,0;-6.8464,3.1915,0;-14.0716,1.0013,0;-14.25,1.9853,0;-12.2821,2.3421,0;-12.1037,1.3582,0;-13.0876,1.1797,0;-13.266,2.1637,0;7.2238,.3715,0;-19.9488,-2.225,0;-20.4106,-1.4923,0;-11.1947,3.3513,0;-5.3852,4.4654,0;
DuplicatesCHEMBL5193859_s0_p0_t1;CHEMBL5193859_s0_p7_t0;CHEMBL5193859_s0_p7_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193859_s0_p0_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193859_s0_p0_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193859_s0_p0_t1.sdf