CompChem-Database: details for selected entry

CHEMBL5190743_p0 (2532997)

FormulaC57H69N7O11
MW1028.21
InChIKeyHTUVYTNJNAITBM-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms75
Number_Rings9
Number_Bonds152
Rotat_Bonds22
Unbranched_Chain6
Chiral_Centers5
ONatoms18
HB_Donor0
HB_Acceptor5
OpenEye_HB_Donors0
OpenEye_HB_Acceptors10
Lipinski_HB_Donors0
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP6.7
logP6.6376
PSA168.6
MR299.388
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-314.67572
PM7_Total_Energy_ev-12482.59133
PM7_Electronic_Energy_ev-180667.68783
PM7_Dipole_Debye8.7084
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.451
PM7_LUMO_Energy_ev0.016
PM7_COSMO_Area_square_ang928.05
PM7_COSMO_Volue_cubic_ang1261.75
PM7_Electron_Affinity_ev-0.016
PM7_Ionization_Energy_ev7.451
PM7_Energy_Gap_ev7.467
PM7_Global_Hardness_ev3.7335
PM7_Global_Softness_ev0.26784518548279096
PM7_Chemical_Potential_ev-3.7175
PM7_Electronigativity_ev3.7175
PM7_Back_Donation_Energy_ev-0.933375
PM7_Electrophilicity_ev1.8507842841837419
OPENEYE_Name[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-[2-[2-[2-(9-ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]ethoxy]ethoxy]tetrahydropyran-2-yl]methyl acetate
SMILESc1ccc2c(c1)c3cc(ccc3n2CC)c4nc(c(n4CCOCCOC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)c6ccc(cc6)N7CCN(CC7)C)c8ccc(cc8)N9CCN(CC9)C
Canonical_SMILESCCn1c2ccccc2c2c1ccc(c2)c1nc(c(n1CCOCCO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)c1ccc(cc1)N1CCN(CC1)C)c1ccc(cc1)N1CCN(CC1)C
InChI1/C57H69N7O11/c1-8-63-48-12-10-9-11-46(48)47-35-43(17-22-49(47)63)56-58-51(41-13-18-44(19-14-41)61-27-23-59(6)24-28-61)52(42-15-20-45(21-16-42)62-29-25-60(7)26-30-62)64(56)31-32-69-33-34-70-57-55(74-40(5)68)54(73-39(4)67)53(72-38(3)66)50(75-57)36-71-37(2)65/h9-22,35,50,53-55,57H,8,23-34,36H2,1-7H3
InChI_3D1S/C57H69N7O11/c1-8-63-48-12-10-9-11-46(48)47-35-43(17-22-49(47)63)56-58-51(41-13-18-44(19-14-41)61-27-23-59(6)24-28-61)52(42-15-20-45(21-16-42)62-29-25-60(7)26-30-62)64(56)31-32-69-33-34-70-57-55(74-40(5)68)54(73-39(4)67)53(72-38(3)66)50(75-57)36-71-37(2)65/h9-22,35,50,53-55,57H,8,23-34,36H2,1-7H3/t50-,53-,54+,55-,57-/m1/s1
AuxInfo1/0/N:49,48,46,45,47,50,51,53,1,2,3,9,5,6,7,8,4,11,12,13,14,10,36,37,38,39,32,33,34,35,54,55,57,56,15,52,31,29,28,30,18,19,20,23,24,16,17,21,22,43,25,26,41,40,42,27,44,58,63,64,61,62,59,60,68,66,65,67,75,74,73,71,70,72,69/E:(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)(27,28)(29,30)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;d5;s6;d7;s8;;d3;s15s16;s5d6;s7d8;s4d15;d9s16;s10d17;s11d12;s13d14;s18;s19d25;s20;;;;;;;;;s32;s33;s34;s35;;s40;s40;s41;s42;s28;s29;s30;s31;;;;s43;s49;;s54;;s56;s25d27;s21s22s53;s26s27s54;s23s32s33;s24s34s35;s36s37s50;s38s39s51;d28;d29;d30;d31;s43s44;s28s40;s29s41;s30s42;s31s52;s44s56;s55s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;7.0085,-5.378,0;5.2814,-5.5434,0;8.33,-2.041,0;7.9508,-3.7341,0;.6786,.7423,0;4.2719,.7349,0;7.1043,-6.3786,0;5.3772,-6.544,0;9.3109,-2.2608,0;8.9316,-3.9538,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;6.0975,-4.9654,0;7.6549,-2.7788,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;6.2892,-6.9667,0;9.6167,-3.2183,0;5.9307,-3.2234,0;6.6791,-2.5602,0;5.2851,-1.7356,0;12.7405,6.8314,0;9.9624,8.7336,0;12.4904,3.4687,0;6.4326,8.1493,0;7.2954,-8.3748,0;5.5685,-8.5402,0;11.2677,-2.6992,0;10.8885,-4.3921,0;7.3912,-9.3753,0;5.6643,-9.5407,0;12.2485,-2.919,0;11.8692,-4.6118,0;10.4777,5.9994,0;9.5447,6.3591,0;10.6384,5.0123,0;8.7644,5.7254,0;9.8582,4.3786,0;13.7404,6.8163,0;10.4778,9.5905,0;12.9773,2.5953,0;5.9483,9.0242,0;2.4638,3.122,0;6.6715,-10.9586,0;13.5299,-4.0949,0;7.9168,7.2565,0;2.4652,2.122,0;6.7955,-.7809,0;7.306,.079,0;8.8373,2.6588,0;8.3269,1.7989,0;5.0688,-2.7136,0;2.4666,1.122,0;6.2851,-1.6408,0;6.3845,-7.9621,0;10.5925,-3.4369,0;6.5762,-9.9632,0;12.5541,-3.8763,0;12.2536,7.7049,0;8.9625,8.7515,0;13.0034,4.3271,0;5.9171,7.2924,0;8.9172,4.7319,0;12.2275,5.973,0;10.4467,7.8587,0;11.4905,3.4838,0;7.4324,8.1313,0;9.3477,3.5187,0;7.8164,.939,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.4153,-5.0872,0;4.8268,-5.3351,0;8.1801,-1.564,0;7.6116,-4.1014,0;.527,1.2188,0;4.4295,1.2094,0;7.5598,-6.5848,0;4.9692,-6.8329,0;9.6485,-1.8919,0;9.0795,-4.4314,0;3.4721,-1.6603,0;7.42,-7.8905,0;7.7939,-8.4138,0;5.0865,-8.6731,0;5.3543,-8.0884,0;10.8461,-2.4304,0;11.4596,-2.2376,0;10.8651,-4.8915,0;10.3925,-4.4553,0;7.8729,-9.241,0;7.608,-9.8259,0;5.537,-10.0242,0;5.166,-9.5002,0;12.2705,-2.4194,0;12.7441,-2.8529,0;12.2893,-4.883,0;11.676,-5.0729,0;10.5729,6.4902,0;9.1671,6.687,0;11.1107,5.1767,0;8.2912,5.5638,0;10.2366,4.0519,0;13.7479,7.3163,0;13.7329,6.3164,0;14.2404,6.8088,0;10.0494,9.8482,0;10.9063,9.3327,0;10.7356,10.0189,0;13.414,2.8387,0;12.5406,2.3518,0;13.2208,2.1585,0;5.5108,8.782,0;6.3857,9.2664,0;5.7061,9.4617,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;7.1692,-10.911,0;6.1738,-11.0063,0;6.7192,-11.4563,0;13.6392,-3.607,0;13.4206,-4.5828,0;14.0178,-4.2042,0;7.4793,7.0143,0;8.3542,7.4986,0;2.9652,2.1227,0;1.9652,2.1213,0;6.3656,-.5257,0;7.2255,-1.0361,0;7.7359,-.1762,0;6.876,.3343,0;9.2672,2.4036,0;8.4073,2.914,0;7.8969,2.0541,0;8.7568,1.5437,0;
DuplicatesCHEMBL5190743_p0;CHEMBL5207637_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190743_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190743_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190743_p0.sdf