CompChem-Database: details for selected entry

CHEMBL5193829_p0 (2536379)

FormulaC55H66N8O7
MW951.18
InChIKeyLVIDJFSIUNPUBN-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms70
Number_Rings10
Number_Bonds145
Rotat_Bonds19
Unbranched_Chain7
Chiral_Centers5
ONatoms15
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors10
Lipinski_HB_Donors4
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP5.39
logP6.3891
PSA159.34
MR288.552
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-99.40568
PM7_Total_Energy_ev-11199.53176
PM7_Electronic_Energy_ev-159734.44423
PM7_Dipole_Debye5.92065
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.599
PM7_LUMO_Energy_ev-0.243
PM7_COSMO_Area_square_ang843.97
PM7_COSMO_Volue_cubic_ang1180.07
PM7_Electron_Affinity_ev0.243
PM7_Ionization_Energy_ev7.599
PM7_Energy_Gap_ev7.356
PM7_Global_Hardness_ev3.678
PM7_Global_Softness_ev0.27188689505165853
PM7_Chemical_Potential_ev-3.921
PM7_Electronigativity_ev3.921
PM7_Back_Donation_Energy_ev-0.9195
PM7_Electrophilicity_ev2.0900273246329526
OPENEYE_Name(2~{R},3~{S},4~{R},5~{R},6~{R})-5-amino-6-[2-[2-[4-[2-(9-ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenoxy]ethoxy]ethoxy]-2-(hydroxymethyl)tetrahydropyran-3,4-diol
SMILESc1ccc2c(c1)c3cc(ccc3n2CC)c4nc(c(n4c5ccc(cc5)OCCOCCOC6C(C(C(C(O6)CO)O)O)N)c7ccc(cc7)N8CCN(CC8)C)c9ccc(cc9)N1CCN(CC1)C
Canonical_SMILESOC[C@H]1O[C@@H](OCCOCCOc2ccc(cc2)n2c(nc(c2c2ccc(cc2)N2CCN(CC2)C)c2ccc(cc2)N2CCN(CC2)C)c2ccc3c(c2)c2ccccc2n3CC)[C@@H]([C@H]([C@@H]1O)O)N
InChI1/C55H66N8O7/c1-4-62-46-8-6-5-7-44(46)45-35-39(13-22-47(45)62)54-57-50(37-9-14-40(15-10-37)60-27-23-58(2)24-28-60)51(38-11-16-41(17-12-38)61-29-25-59(3)26-30-61)63(54)42-18-20-43(21-19-42)68-33-31-67-32-34-69-55-49(56)53(66)52(65)48(36-64)70-55/h5-22,35,48-49,52-53,55,64-66H,4,23-34,36,56H2,1-3H3
InChI_3D1S/C55H66N8O7/c1-4-62-46-8-6-5-7-44(46)45-35-39(13-22-47(45)62)54-57-50(37-9-14-40(15-10-37)60-27-23-58(2)24-28-60)51(38-11-16-41(17-12-38)61-29-25-59(3)26-30-61)63(54)42-18-20-43(21-19-42)68-33-31-67-32-34-69-55-49(56)53(66)52(65)48(36-64)70-55/h5-22,35,48-49,52-53,55,64-66H,4,23-34,36,56H2,1-3H3/t48-,49-,52-,53-,55-/m1/s1
AuxInfo1/0/N:47,48,49,51,1,2,3,9,5,6,7,8,4,13,14,15,16,11,12,17,18,10,38,39,40,41,34,35,36,37,54,55,52,53,19,50,22,23,24,28,29,27,30,20,21,25,26,45,42,31,32,44,43,33,46,63,56,61,62,59,60,57,58,67,66,65,70,68,69,64/E:(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(27,28)(29,30)/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;;;d5;s6;d7;s8;d11;s12;;d3;s19s20;s5d6;s7d8;s4d19;d9s20;s10d21;s11d12;s13d14;s15d16;s17d18;s22;s23d31;s24;;;;;s34;s35;s36;s37;;s42;s43;s44;s42;;;;s45;s47;;;s52;s53;s31d33;s25s26s51;s27s32s33;s28s34s35;s29s36s37;s38s39s48;s40s41s49;s42;s45s46;s43;s44;s50;s30s52;s46s53;s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s63;s63;s65;s66;s67;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;6.937,-4.6314,0;5.2099,-4.7968,0;9.0619,-2.205,0;8.6826,-3.898,0;.6786,.7423,0;4.2719,.7349,0;6.6863,.7347,0;8.1783,-.1509,0;7.0328,-5.632,0;5.3057,-5.7974,0;10.0428,-2.4247,0;9.6635,-4.1178,0;7.1994,1.5991,0;8.6914,.7135,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;6.026,-4.2189,0;8.3868,-2.9427,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;7.1784,-.1359,0;6.2177,-6.2201,0;10.3486,-3.3822,0;8.2046,1.5928,0;5.9307,-3.2234,0;6.6791,-2.5602,0;5.2851,-1.7356,0;7.2239,-7.6282,0;5.497,-7.7936,0;11.9996,-2.8632,0;11.6203,-4.556,0;7.3197,-8.6287,0;5.5928,-8.7941,0;12.9804,-3.0829,0;12.6011,-4.7758,0;5.8708,9.5413,0;6.0554,10.5241,0;5.3003,11.1799,0;4.351,10.8494,0;4.9214,9.2108,0;2.4638,3.122,0;6.6,-10.212,0;14.2618,-4.2589,0;2.6013,10.8809,0;2.4652,2.122,0;8.2255,3.3248,0;6.2675,6.8128,0;7.736,4.1968,0;6.757,5.9408,0;5.0688,-2.7136,0;2.4666,1.122,0;6.2851,-1.6408,0;6.313,-7.2155,0;11.3244,-3.6008,0;6.5047,-9.2166,0;13.286,-4.0403,0;7.6206,9.5201,0;4.1567,9.8632,0;6.9531,12.0264,0;4.4482,12.7084,0;1.6015,10.8989,0;8.715,2.4528,0;5.778,7.6848,0;7.2465,5.0688,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.3438,-4.3407,0;4.7553,-4.5886,0;8.9119,-1.728,0;8.3435,-4.2654,0;.527,1.2188,0;4.4295,1.2094,0;6.1864,.74,0;8.4224,-.5873,0;7.4883,-5.8382,0;4.8977,-6.0864,0;10.3803,-2.0558,0;9.8114,-4.5954,0;6.9534,2.0343,0;9.1913,.7059,0;3.4721,-1.6603,0;7.3485,-7.1439,0;7.7224,-7.6672,0;5.015,-7.9265,0;5.2828,-7.3418,0;11.578,-2.5944,0;12.1915,-2.4015,0;11.5969,-5.0555,0;11.1243,-4.6193,0;7.8014,-8.4944,0;7.5365,-9.0793,0;5.4655,-9.2776,0;5.0945,-8.7537,0;13.0023,-2.5834,0;13.476,-3.0169,0;13.0212,-5.047,0;12.4078,-5.2369,0;5.9511,9.0478,0;6.523,10.347,0;5.6884,11.4951,0;4.2721,11.3431,0;4.5352,8.8933,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;7.0977,-10.1644,0;6.1023,-10.2597,0;6.6477,-10.7098,0;14.3711,-3.771,0;14.1525,-4.7468,0;14.7497,-4.3682,0;2.5923,10.3809,0;2.6103,11.3808,0;2.9652,2.1227,0;1.9652,2.1213,0;8.6615,3.5695,0;7.7895,3.08,0;5.8315,6.568,0;6.7035,7.0575,0;7.3,3.952,0;8.172,4.4415,0;7.193,6.1855,0;6.321,5.696,0;7.8759,9.95,0;7.8654,9.0841,0;7.453,12.0189,0;4.7047,13.1376,0;1.3437,10.4704,0;
DuplicatesCHEMBL5193829_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193829_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193829_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193829_p0.sdf