CompChem-Database: details for selected entry

CHEMBL5191518_s0_p0_t0 (2533853)

FormulaC54H57N11O6
MW956.11
InChIKeyOIYZQYSDHRCIRT-DITFGTSBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms71
Number_Rings10
Number_Bonds138
Rotat_Bonds14
Unbranched_Chain5
Chiral_Centers2
ONatoms17
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors10
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations2
XLogP30
XLogP4.84
logP5.6543
PSA204.12
MR286.657
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol31.39555
PM7_Total_Energy_ev-11218.24713
PM7_Electronic_Energy_ev-155703.3599
PM7_Dipole_Debye4.91778
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.968
PM7_LUMO_Energy_ev-1.105
PM7_COSMO_Area_square_ang813.11
PM7_COSMO_Volue_cubic_ang1173.56
PM7_Electron_Affinity_ev1.105
PM7_Ionization_Energy_ev8.968
PM7_Energy_Gap_ev7.863
PM7_Global_Hardness_ev3.9315
PM7_Global_Softness_ev0.2543558438255119
PM7_Chemical_Potential_ev-5.0365
PM7_Electronigativity_ev5.0365
PM7_Back_Donation_Energy_ev-0.982875
PM7_Electrophilicity_ev3.2260374221035226
OPENEYE_Name4-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-2-id-1-yl]piperidine-1-carbonyl]-~{N}-[4-[4-[3-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-5-yl]prop-2-ynyl]piperazin-1-yl]but-2-ynyl]cyclohexanecarboxamide
SMILESC(#CCN1CCN(CC1)CC#CCNC(=O)C2CCC(CC2)C(=O)N3CCCC(C3)[n+]4c5c(c([n-]4)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#CCN1CCN(CC1)CC#CCNC(=O)[C@@H]1CC[C@H](CC1)C(=O)N1CCC[C@H](C1)n1[nH]c(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
InChI1/C54H57N11O6/c55-49-47-48(37-17-19-43(20-18-37)71-42-10-2-1-3-11-42)60-65(50(47)58-35-57-49)41-9-7-27-63(34-41)53(69)39-15-13-38(14-16-39)51(67)56-24-4-5-25-61-28-30-62(31-29-61)26-6-8-36-12-21-44-40(32-36)33-64(54(44)70)45-22-23-46(66)59-52(45)68/h1-3,10-12,17-21,32,35,38-39,41,45H,7,9,13-16,22-31,33-34H2,(H,56,67)(H2,55,57,58)(H,59,66,68)/f/h56,59H,55H2
InChI_3D1S/C54H58N11O6/c55-49-47-48(37-17-19-43(20-18-37)71-42-10-2-1-3-11-42)60-65(50(47)58-35-57-49)41-9-7-27-63(34-41)53(69)39-15-13-38(14-16-39)51(67)56-24-4-5-25-61-28-30-62(31-29-61)26-6-8-36-12-21-44-40(32-36)33-64(54(44)70)45-22-23-46(66)59-52(45)68/h1-3,10-12,17-21,32,35,38-39,41,45,60H,7,9,13-16,22-31,33-34H2,(H,56,67)(H2,55,57,58)(H,59,66,68)/t38-,39-,41-,45+/m1/s1
AuxInfo1/1/N:5,6,7,4,3,2,36,1,41,12,13,8,39,40,37,38,9,10,14,15,11,35,34,54,53,52,42,45,46,43,44,16,33,47,17,18,20,50,49,22,51,23,24,21,48,29,19,25,27,26,32,30,31,28,64,65,57,56,59,55,63,62,61,60,58,67,70,68,69,66,71/E:(2,3)(10,11)(13,14)(15,16)(17,18)(19,20)(28,29)(30,31)/F:m/E:m/CRV:65.5/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;s5;;;;d8;s6;d7;d9;s10;;;s1s8d16;;s9d10;s11;s16d21;d12s13;s14d15;d19s20;s19;s19;s21;;;;;s22;s29;s34;;;;s37;s38;s36;s36;;;s43;s44;;s30s35;s31s37s38;s32s39s40;s41s47;s2;s3;s4;s25;d17s26;s17d27;d26s51s55;s29s30;s28s33s48;s31s42s47;s43s44s52;s45s46s53;s27;s32s54;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;s64;s64;s65;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-6.9487,4.9907,0;-7.8161,5.4882,0;-14.5036,-10.7702,0;-14.5753,-9.7728,0;-13.6065,-11.2121,0;;-10.6914,-6.1039,0;-12.4223,-6.2232,0;.868,-.4979,0;-13.7414,-9.2115,0;-12.7726,-10.6508,0;-10.6223,-7.1067,0;-12.3532,-7.226,0;.868,1.5137,0;-9.705,-1.6932,0;0,1.0058,0;-10.9393,-3.2749,0;-11.5911,-5.6672,0;1.736,-.0013,0;1.736,1.0058,0;-12.8358,-9.6477,0;-11.4528,-7.6729,0;-11.7114,-3.9214,0;-11.3157,-2.3408,0;-9.9444,-3.4216,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-11.7014,.9393,0;-10.4157,5.9806,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-14.3114,.4342,0;-12.047,3.6277,0;-10.7169,2.5138,0;-11.4016,4.3984,0;-10.0715,3.2844,0;-14.3085,-.5658,0;-13.4409,.9368,0;-4.3331,2.4908,0;-3.4701,3.9957,0;-5.205,2.9908,0;-4.342,4.4957,0;-12.5734,-.5658,0;5.0358,.5023,0;-11.7014,2.6893,0;-10.4106,4.2306,0;-13.444,-1.0684,0;-2.6024,2.4982,0;-6.0812,4.4932,0;-8.6836,5.9856,0;-12.565,-3.387,0;-10.6962,-1.5558,0;-9.3291,-2.6261,0;-12.3204,-2.41,0;6.7536,.2013,0;3.2858,.5022,0;-12.5675,.4394,0;-3.4699,2.9957,0;-5.2137,3.9957,0;-9.5706,-4.3492,0;-9.5511,6.4831,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-10.8354,.4393,0;-11.2831,6.4781,0;-11.384,-8.6705,0;-14.9184,-11.0494,0;-15.0248,-9.5538,0;-13.5728,-11.711,0;-.4327,-.2506,0;-10.277,-5.8241,0;-12.8712,-6.0029,0;.8677,-.9979,0;-13.7772,-8.7128,0;-12.324,-10.8718,0;-10.1724,-7.325,0;-12.7688,-7.504,0;.868,2.0137,0;-9.3973,-1.2991,0;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;-14.8037,.3465,0;-14.4829,.9039,0;-12.4793,3.3765,0;-12.3691,4.0101,0;-10.2839,2.2637,0;-10.8884,2.0441,0;-11.8354,4.6471,0;-11.2329,4.869,0;-9.6377,3.5331,0;-9.7505,2.901,0;-14.48,-1.0355,0;-14.801,-.4794,0;-13.763,1.3192,0;-13.121,1.3211,0;-4.0099,2.1093,0;-4.653,2.1066,0;-3.3,4.4659,0;-2.9776,3.9094,0;-5.3737,2.5201,0;-5.698,3.0743,0;-4.663,4.879,0;-4.0209,4.8791,0;-12.0807,-.4809,0;-12.4033,-1.036,0;4.9494,.9948,0;-12.1936,2.6016,0;-9.9181,4.3169,0;-13.7661,-1.4507,0;-2.8512,2.0645,0;-2.3537,2.932,0;-5.8324,4.927,0;-6.3299,4.0595,0;-8.9324,5.5519,0;-8.4349,6.4194,0;7.2238,.3715,0;-9.0756,-4.4192,0;-9.8788,-4.7429,0;-9.5526,6.9831,0;
DuplicatesCHEMBL5191518_s0_p0_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191518_s0_p0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191518_s0_p0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191518_s0_p0_t0.sdf