CompChem-Database: details for selected entry

ChEBI184107_s0 (98840)

FormulaC52H70N2O11
MW899.13
InChIKeyGBUQOBUNFQDAQG-GJHXDFISNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms65
Number_Rings10
Number_Bonds144
Rotat_Bonds13
Unbranched_Chain4
Chiral_Centers12
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors6
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP5.18
logP6.9937
PSA197.53
MR253.266
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-482.20924
PM7_Total_Energy_ev-10954.71978
PM7_Electronic_Energy_ev-165572.18828
PM7_Dipole_Debye4.22749
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.046
PM7_LUMO_Energy_ev-0.658
PM7_COSMO_Area_square_ang701.75
PM7_COSMO_Volue_cubic_ang1163.45
PM7_Electron_Affinity_ev0.658
PM7_Ionization_Energy_ev9.046
PM7_Energy_Gap_ev8.388
PM7_Global_Hardness_ev4.194
PM7_Global_Softness_ev0.23843586075345732
PM7_Chemical_Potential_ev-4.852
PM7_Electronigativity_ev4.852
PM7_Back_Donation_Energy_ev-1.0485
PM7_Electrophilicity_ev2.8066170720076298
OPENEYE_Name(2~{S})-2-[(2~{S},2'~{R},4'~{a}~{R},6'~{R},8'~{a}~{S})-2',4-dihydroxy-1',1',4'~{a},6'-tetramethyl-6-oxo-spiro[3,8-dihydrofuro[2,3-e]isoindole-2,5'-decalin]-7-yl]-6-[(2~{S},2'~{S},3'~{R},4'~{a}~{S},6'~{R},8'~{a}~{R})-2',3',4-trihydroxy-1',1',4'~{a},6'-tetramethyl-6-oxo-spiro[3,8-dihydrofuro[2,3-e]isoindole-2,5'-decalin]-7-yl]hexanoic acid
SMILESc1c2c(c3c(c1O)CC4(O3)C(CCC5C4(CC(C(C5(C)C)O)O)C)C)CN(C2=O)CCCCC(C(=O)O)N6C(=O)c7cc(c8c(c7C6)OC9(C8)C(CCC1C9(CCC(C1(C)C)O)C)C)O
Canonical_SMILESOC(=O)[C@@H](N1Cc2c(C1=O)cc(c1c2O[C@@]2(C1)[C@H](C)CC[C@@H]1[C@@]2(C)CC[C@H](C1(C)C)O)O)CCCCN1Cc2c(C1=O)cc(c1c2O[C@@]2(C1)[C@H](C)CC[C@H]1[C@]2(C)C[C@@H](O)[C@H](C1(C)C)O)O
InChI1/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-36(56)20-29-33(42(30)64-51)25-54(45(29)61)34(46(62)63)11-9-10-18-53-24-32-28(44(53)60)19-35(55)31-22-52(65-41(31)32)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/f/h62H
InChI_3D1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-36(56)20-29-33(42(30)64-51)25-54(45(29)61)34(46(62)63)11-9-10-18-53-24-32-28(44(53)60)19-35(55)31-22-52(65-41(31)32)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/t26-,27-,34+,37-,38+,39-,40-,43-,49-,50+,51+,52+/m1/s1
AuxInfo1/1/N:40,41,44,45,46,47,42,43,48,49,50,22,23,20,21,24,25,51,1,2,16,17,26,18,19,29,30,3,4,8,7,5,6,52,11,12,32,27,28,31,9,10,33,13,14,15,38,39,34,35,36,37,53,54,60,61,64,63,65,55,56,57,62,58,59/E:(3,4)(5,6)(62,63)/F:40,41,44,45,46,47,42,43,48,49,50,22,23,20,21,24,25,51,1,2,16,17,26,18,19,29,30,3,4,8,7,5,6,52,11,12,32,27,28,31,9,10,33,13,14,15,38,39,34,35,36,37,53,54,60,61,64,63,65,55,56,62,57,58,59/E:(3,4)(5,6)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;;d5s7;d6s8;s1d7;s2d8;s3;s4;;s8;s7;s5;s6;;;s20;s21;;s24;;s20;s21;s22;s23;s24;s26;s32;s25s27;s26s28;s16s29s34;s17s30s35;s27s31;s28s33;s29;s30;s34;s35;s38;s38;s39;s39;;s48;s48;s49;s15s50;s13s18s51;s14s19s52;d13;d14;d15;s10s36;s9s37;s11;s12;s15;s31;s32;s33;s1;s2;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s60;s61;s62;s63;s64;s65;/rC:;-7.1242,-.4702,0;-.5,-.866,0;-7.1242,-1.4702,0;0,-1.7321,0;-7.9902,-1.9702,0;1.5,-.866,0;-8.8563,-.4702,0;1,-1.7321,0;-8.8563,-1.4702,0;1,0,0;-7.9902,.0298,0;-1.4781,-1.0739,0;-6.3811,-2.1394,0;-5.4128,-5.4345,0;-9.8073,-.1612,0;2.4781,-1.0739,0;-.6691,-2.4752,0;-7.7823,-2.9484,0;-12.3951,-.9702,0;4.3147,-3.0685,0;-11.8951,-.1042,0;4.3147,-2.0685,0;-10.8951,-3.5683,0;-10.3951,-2.7023,0;1.7166,-3.5685,0;-11.8951,-1.8363,0;3.4487,-3.5685,0;-10.8951,-.1042,0;3.4487,-1.5685,0;-11.8951,-3.5683,0;1.7166,-4.5685,0;2.5827,-5.0685,0;-10.8951,-1.8363,0;2.5827,-3.0685,0;-10.3951,-.9702,0;2.5827,-2.0685,0;-12.3951,-2.7023,0;3.4487,-4.5685,0;-11.199,1.6192,0;4.5736,-.2279,0;-11.3951,-2.7023,0;3.4487,-2.5685,0;-13.7357,-1.5774,0;-13.7357,-3.8272,0;5.1721,-4.2646,0;3.7907,-5.5082,0;-4.1808,-3.5685,0;-3.3147,-3.0685,0;-5.0468,-4.0685,0;-2.4487,-2.5685,0;-5.9128,-4.5685,0;-1.5827,-2.0685,0;-6.7878,-3.0529,0;-2.2213,-.4048,0;-5.4029,-1.9315,0;-5.9128,-6.3005,0;-9.8073,-1.7793,0;1.6691,-2.4752,0;1.5,.866,0;-7.9902,1.0298,0;-4.4128,-5.4345,0;-11.5912,-5.2917,0;1.1181,-6.2129,0;3.7076,-6.409,0;-.25,.433,0;-6.6912,-.2202,0;-9.6039,.2956,0;-10.2403,.0888,0;2.5304,-.5767,0;2.9781,-1.0739,0;-.2646,-2.7691,0;-.9191,-2.9082,0;-8.2796,-3.0007,0;-7.7823,-3.4484,0;-12.7781,-.6488,0;-12.7781,-1.2916,0;4.8071,-2.9816,0;4.4857,-3.5383,0;-11.8083,.3882,0;-12.365,.0668,0;4.4857,-1.5986,0;4.8071,-2.1553,0;-10.9819,-4.0607,0;-10.4253,-3.7393,0;-10.0121,-3.0237,0;-10.0121,-2.3809,0;1.2242,-3.6553,0;1.5456,-3.0986,0;-11.6451,-1.4033,0;3.0157,-3.8185,0;-10.4253,.0668,0;3.1273,-1.1854,0;-12.365,-3.7393,0;1.2242,-4.4816,0;2.2613,-5.4515,0;-11.6914,1.5324,0;-10.7066,1.706,0;-11.2858,2.1116,0;4.1906,.0935,0;4.895,.1551,0;4.9566,-.5493,0;-11.8281,-2.4523,0;-10.9621,-2.9523,0;-11.6451,-3.1353,0;3.6987,-3.0015,0;3.1987,-2.1354,0;3.8817,-2.3185,0;-13.4143,-1.1944,0;-14.0571,-1.9604,0;-14.1187,-1.256,0;-13.4143,-4.2102,0;-14.0571,-3.4441,0;-14.1187,-4.1486,0;5.2589,-4.757,0;5.0853,-3.7722,0;5.6645,-4.1778,0;3.3209,-5.6792,0;4.2606,-5.3371,0;3.9617,-5.978,0;-3.9308,-4.0015,0;-4.4308,-3.1354,0;-3.0647,-3.5015,0;-3.5647,-2.6354,0;-4.7968,-4.5015,0;-5.2968,-3.6354,0;-2.6987,-2.1354,0;-2.1987,-3.0015,0;-6.3458,-4.8185,0;1.25,1.299,0;-7.5572,1.2798,0;-4.1628,-5.8675,0;-11.9742,-5.6131,0;.6257,-6.2997,0;3.5365,-6.8789,0;
DuplicatesChEBI184107_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184107_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184107_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184107_s0.sdf