CompChem-Database: details for selected entry

CHEMBL5192142 (2534506)

FormulaC56H85N3O15
MW1040.3
InChIKeyPYVVYBNQGIODOI-VOTGCYKTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms74
Number_Rings10
Number_Bonds168
Rotat_Bonds18
Unbranched_Chain2
Chiral_Centers25
ONatoms18
HB_Donor9
HB_Acceptor10
OpenEye_HB_Donors9
OpenEye_HB_Acceptors16
Lipinski_HB_Donors9
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP5.21
logP4.1311
PSA264.14
MR273.548
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-628.10863
PM7_Total_Energy_ev-13013.79172
PM7_Electronic_Energy_ev-195608.44722
PM7_Dipole_Debye6.64329
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.201
PM7_LUMO_Energy_ev-0.372
PM7_COSMO_Area_square_ang896.01
PM7_COSMO_Volue_cubic_ang1271.79
PM7_Electron_Affinity_ev0.372
PM7_Ionization_Energy_ev8.201
PM7_Energy_Gap_ev7.829
PM7_Global_Hardness_ev3.9145
PM7_Global_Softness_ev0.2554604674926555
PM7_Chemical_Potential_ev-4.2865
PM7_Electronigativity_ev4.2865
PM7_Back_Donation_Energy_ev-0.978625
PM7_Electrophilicity_ev2.346925820666752
OPENEYE_Name(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-~{N}-(1-methylindazol-5-yl)-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxamide
SMILESc1cc(cc2c1n(nc2)C)NC(=O)C34CCC(C(C3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)C)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)Nc2ccc3c(c2)cnn3C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C56H85N3O15/c1-26-15-20-56(51(68)58-31-11-13-33-30(23-31)24-57-59(33)10)22-21-54(8)32(38(56)27(26)2)12-14-36-53(7)18-17-37(52(5,6)35(53)16-19-55(36,54)9)72-50-47(74-49-44(66)42(64)40(62)29(4)70-49)45(67)46(34(25-60)71-50)73-48-43(65)41(63)39(61)28(3)69-48/h11-13,23-24,26-29,34-50,60-67H,14-22,25H2,1-10H3,(H,58,68)/f/h58H
InChI_3D1S/C56H85N3O15/c1-26-15-20-56(51(68)58-31-11-13-33-30(23-31)24-57-59(33)10)22-21-54(8)32(38(56)27(26)2)12-14-36-53(7)18-17-37(52(5,6)35(53)16-19-55(36,54)9)72-50-47(74-49-44(66)42(64)40(62)29(4)70-49)45(67)46(34(25-60)71-50)73-48-43(65)41(63)39(61)28(3)69-48/h11-13,23-24,26-29,34-50,60-67H,14-22,25H2,1-10H3,(H,58,68)/t26-,27+,28+,29+,34-,35+,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46-,47-,48+,49+,50+,53+,54-,55-,56+/m1/s1
AuxInfo1/1/N:46,47,48,49,53,54,51,50,52,55,2,8,1,11,13,12,14,19,18,16,15,17,3,4,56,23,24,35,36,5,7,9,6,37,22,21,25,20,29,30,26,27,32,33,28,31,34,38,39,40,10,45,43,41,44,42,57,59,58,71,67,68,64,65,69,70,66,60,61,62,63,72,73,74/E:(5,6)/F:m/E:m/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;;d8;;s8;;;;;s13;s15;s12;s14;s9;s11;s12;s13;s20s23;s14;;;;s26;s27;s28;s26;s27;s28;s29;s30;s31;s32;s33;s34;s9s15;s10s16s17s20;s19s21s22;s18s21s41;s22s25;s23;s24;s35;s36;s41;s43;s44;s45;s45;;s37;d4;s6s55s57;s7s10;d10;s35s38;s36s39;s37s40;s26;s27;s28;s29;s30;s32;s33;s56;s25s40;s31s38;s34s39;s1;s2;s3;s4;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s59;s64;s65;s66;s67;s68;s69;s70;s71;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;;-5.0073,-2.9151,0;-4.1305,-2.4138,0;-1.732,-.0024,0;-5.0137,-3.9267,0;-2.3798,-5.4529,0;-4.1346,.6517,0;-5.0133,-6.9458,0;-2.3571,-2.4118,0;-3.2464,.1449,0;-2.3601,-1.388,0;-2.3799,-4.4391,0;-5.005,-5.9445,0;-4.1313,-1.3951,0;-4.1337,-4.4414,0;-3.2667,-5.9553,0;-5.0187,.1337,0;-5.0157,-.8855,0;-4.1435,-7.4573,0;-11.481,-13.6941,0;-2.4202,-12.1475,0;-7.7431,-11.2352,0;-12.1284,-12.9319,0;-2.7593,-13.0883,0;-8.3861,-10.4693,0;-10.4962,-13.5202,0;-3.061,-11.3798,0;-6.7573,-11.0671,0;-11.7876,-11.9863,0;-3.7492,-13.2631,0;-8.0397,-9.5256,0;-10.1554,-12.5745,0;-4.0509,-11.5546,0;-6.411,-10.1235,0;-3.2515,-2.9224,0;-3.2464,-.8796,0;-4.1358,-5.45,0;-3.2562,-3.9333,0;-3.271,-6.9583,0;-5.6258,1.775,0;-6.7397,-.5855,0;-11.8,-10.2363,0;-5.261,-14.1445,0;-4.119,-3.4199,0;-4.1405,-6.4499,0;-3.2555,-4.9333,0;-2.6793,-8.6053,0;-1.5463,-6.6617,0;3.0029,2.2678,0;-8.0419,-7.7756,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;-1.7335,.9976,0;-10.7994,-11.8028,0;-4.4,-12.4972,0;-7.0504,-9.3479,0;-10.8788,-15.3372,0;-1.2944,-10.8078,0;-7.1506,-12.8819,0;-13.2465,-14.2782,0;-1.0352,-13.3884,0;-8.7721,-13.8203,0;-3.6584,-9.7349,0;-8.0431,-6.7756,0;-5.2772,-8.7904,0;-9.512,-11.809,0;-5.035,-11.3773,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;2.8483,-.7881,0;-5.439,-2.6628,0;-5.5056,-3.8369,0;-5.1875,-4.3956,0;-2.2114,-5.9236,0;-1.8872,-5.3674,0;-3.8153,1.0365,0;-4.4582,1.0328,0;-5.505,-6.855,0;-5.1881,-7.4143,0;-2.1872,-2.8821,0;-1.8647,-2.3249,0;-2.7539,.0589,0;-3.077,.6153,0;-1.8674,-1.4735,0;-2.1904,-.9177,0;-1.8875,-4.5259,0;-2.209,-3.9692,0;-5.1727,-5.4735,0;-5.498,-6.0276,0;-3.6977,-1.6441,0;-4.5677,-4.6898,0;-3.7006,-6.2037,0;-5.5107,.0449,0;-5.186,-1.3556,0;-3.8241,-7.842,0;-11.913,-13.9459,0;-1.9869,-12.397,0;-8.1766,-11.4845,0;-12.5625,-12.6837,0;-2.7587,-13.5883,0;-8.8187,-10.2185,0;-10.4956,-14.0202,0;-2.6276,-11.1305,0;-6.7596,-11.5671,0;-12.2805,-11.902,0;-3.5771,-13.7326,0;-8.5321,-9.4384,0;-9.7221,-12.824,0;-4.05,-11.0546,0;-5.9791,-10.3755,0;-5.1569,1.9485,0;-6.0948,1.6016,0;-5.7993,2.244,0;-6.8255,-1.0781,0;-6.654,-.0929,0;-7.2323,-.4998,0;-12.3,-10.2399,0;-11.3,-10.2328,0;-11.8036,-9.7363,0;-5.0092,-14.5765,0;-5.5128,-13.7125,0;-5.693,-14.3963,0;-3.8702,-3.8536,0;-4.5527,-3.6687,0;-4.3677,-2.9862,0;-4.6405,-6.4476,0;-3.6405,-6.4523,0;-4.1428,-6.9499,0;-2.7555,-4.9329,0;-3.7555,-4.9336,0;-3.2552,-5.4333,0;-3.1499,-8.7743,0;-2.2088,-8.4362,0;-2.5103,-9.0758,0;-1.4616,-7.1545,0;-1.6311,-6.169,0;-1.0536,-6.577,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-8.5419,-7.7762,0;-7.5419,-7.775,0;-.8646,-1.0012,0;-11.1994,-15.721,0;-.802,-10.8949,0;-7.4734,-13.2637,0;-13.7393,-14.1939,0;-.8632,-13.8579,0;-8.6001,-14.2898,0;-4.1507,-9.6477,0;-8.4764,-6.5262,0;
DuplicatesCHEMBL5192142
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192142.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192142.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192142.sdf