CompChem-Database: details for selected entry

CHEMBL5199162_p0 (2542109)

FormulaC55H62N10O9
MW1007.16
InChIKeyUFHZLMCQMCIKCI-DWJIEDQXNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms74
Number_Rings10
Number_Bonds145
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers5
ONatoms19
HB_Donor1
HB_Acceptor7
OpenEye_HB_Donors1
OpenEye_HB_Acceptors10
Lipinski_HB_Donors1
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP6.02
logP6.4654
PSA191.71
MR292.418
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-152.00507
PM7_Total_Energy_ev-12109.26581
PM7_Electronic_Energy_ev-153556.2909
PM7_Dipole_Debye4.09529
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.597
PM7_LUMO_Energy_ev-0.369
PM7_COSMO_Area_square_ang974
PM7_COSMO_Volue_cubic_ang1210.26
PM7_Electron_Affinity_ev0.369
PM7_Ionization_Energy_ev7.597
PM7_Energy_Gap_ev7.228
PM7_Global_Hardness_ev3.614
PM7_Global_Softness_ev0.27670171555063644
PM7_Chemical_Potential_ev-3.983
PM7_Electronigativity_ev3.983
PM7_Back_Donation_Energy_ev-0.9035
PM7_Electrophilicity_ev2.194837991145545
OPENEYE_Name[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-[4-[[4-[4-[2-(9-ethylcarbazol-3-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-imidazol-5-yl]phenyl]piperazin-1-yl]methyl]triazol-1-yl]tetrahydropyran-2-yl]methyl acetate
SMILESc1ccc2c(c1)c3cc(ccc3n2CC)c4nc(c([nH]4)c5ccc(cc5)N6CCN(CC6)Cc7cn(nn7)C8C(C(C(C(O8)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)c9ccc(cc9)N1CCN(CC1)C
Canonical_SMILESCCn1c2ccccc2c2c1ccc(c2)c1nc(c([nH]1)c1ccc(cc1)N1CCN(CC1)Cc1nnn(c1)[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
InChI1/C55H62N10O9/c1-7-64-46-11-9-8-10-44(46)45-30-40(16-21-47(45)64)54-56-49(38-12-17-42(18-13-38)62-26-22-60(6)23-27-62)50(57-54)39-14-19-43(20-15-39)63-28-24-61(25-29-63)31-41-32-65(59-58-41)55-53(73-37(5)69)52(72-36(4)68)51(71-35(3)67)48(74-55)33-70-34(2)66/h8-21,30,32,48,51-53,55H,7,22-29,31,33H2,1-6H3,(H,56,57)/f/h57H
InChI_3D1S/C55H62N10O9/c1-7-64-46-11-9-8-10-44(46)45-30-40(16-21-47(45)64)54-56-49(38-12-17-42(18-13-38)62-26-22-60(6)23-27-62)50(57-54)39-14-19-43(20-15-39)63-28-24-61(25-29-63)31-41-32-65(59-58-41)55-53(73-37(5)69)52(72-36(4)68)51(71-35(3)67)48(74-55)33-70-34(2)66/h8-21,30,32,48,51-53,55H,7,22-29,31,33H2,1-6H3,(H,56,57)/t48-,51-,52+,53-,55-/m1/s1
AuxInfo1/1/N:51,50,48,47,49,52,55,1,2,3,9,5,6,7,8,4,11,12,13,14,10,38,39,40,41,34,35,36,37,15,53,16,54,33,31,30,32,19,20,21,28,24,25,17,18,22,23,45,26,27,43,42,44,29,46,56,59,57,58,64,65,62,63,61,60,69,67,66,68,74,72,71,73,70/E:(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;d5;s6;d7;s8;;;d3;s15s17;s5d6;s7d8;s4d15;d9s17;s10d18;s11d12;s13d14;s19;s20d26;d16;s21;;;;;;;;;s34;s35;s36;s37;;s42;s42;s43;s44;s30;s31;s32;s33;;;s28;s45;s51;s26d29;s28;d57;s27s29;s16s46s58;s22s23s55;s24s34s35;s25s36s37;s38s39s52;s40s41s53;d30;d31;d32;d33;s45s46;s30s42;s31s43;s32s44;s33s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s59;/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;14.9036,-5.2309,0;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;14.5057,-4.3136,0;5.2851,-1.7356,0;17.9949,-9.396,0;20.1752,-6.779,0;14.8763,-8.1137,0;19.0017,-2.0118,0;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;17.907,-6.9867,0;18.5388,-6.2115,0;16.9188,-6.8328,0;18.1788,-5.273,0;16.5589,-5.8943,0;17.67,-10.3417,0;20.8296,-7.5352,0;13.8948,-8.3052,0;19.8743,-2.5003,0;2.4638,3.122,0;6.6715,-10.9586,0;13.5299,-4.0949,0;18.1556,-3.5231,0;2.4652,2.122,0;5.0688,-2.7136,0;15.2581,-3.6526,0;16.1206,-4.1619,0;6.2851,-1.6408,0;15.9,-5.142,0;2.4666,1.122,0;6.3845,-7.9621,0;10.5925,-3.4369,0;6.5762,-9.9632,0;12.5541,-3.8763,0;18.9764,-9.2045,0;20.5028,-5.8342,0;15.5329,-8.8679,0;18.9884,-1.0119,0;17.187,-5.1096,0;17.3384,-8.6417,0;19.1931,-6.9676,0;15.2012,-7.1679,0;18.1424,-2.5232,0;-.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;14.6481,-5.6607,0;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;18.344,-7.2296,0;18.9677,-5.9545,0;16.9284,-7.3327,0;18.6698,-5.1787,0;16.1307,-6.1525,0;18.1429,-10.5042,0;17.1972,-10.1793,0;17.5076,-10.8146,0;21.2077,-7.208,0;20.4515,-7.8624,0;21.1568,-7.9132,0;13.9906,-8.7959,0;13.7991,-7.8144,0;13.4041,-8.4009,0;20.1185,-2.064,0;19.63,-2.9365,0;20.3105,-2.7445,0;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;18.6556,-3.5165,0;17.6556,-3.5297,0;2.9652,2.1227,0;1.9652,2.1213,0;6.5403,-1.2108,0;
DuplicatesCHEMBL5199162_p0;CHEMBL5200324_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199162_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199162_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199162_p0.sdf