CompChem-Database: details for selected entry

ChEBI29647 (8752)

FormulaC47H78O14
MW867.12
InChIKeyFELYAZAWTURXNF-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms61
Number_Rings6
Number_Bonds144
Rotat_Bonds17
Unbranched_Chain2
Chiral_Centers21
ONatoms14
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors13
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP6.45
logP6.1496
PSA188.9
MR229.174
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-685.30953
PM7_Total_Energy_ev-10962.50605
PM7_Electronic_Energy_ev-152122.91826
PM7_Dipole_Debye4.15386
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.349
PM7_LUMO_Energy_ev0.147
PM7_COSMO_Area_square_ang792.53
PM7_COSMO_Volue_cubic_ang1130.25
PM7_Electron_Affinity_ev-0.147
PM7_Ionization_Energy_ev9.349
PM7_Energy_Gap_ev9.496
PM7_Global_Hardness_ev4.748
PM7_Global_Softness_ev0.21061499578770007
PM7_Chemical_Potential_ev-4.601
PM7_Electronigativity_ev4.601
PM7_Back_Donation_Energy_ev-1.187
PM7_Electrophilicity_ev2.229275589721988
OPENEYE_Name(~{E},2~{S},4~{R},8~{S})-8-[(2~{S},5~{R},7~{S},8~{R},9~{R})-7-hydroxy-2-[(2~{R},4~{S},5~{S},7~{R},9~{S},10~{R})-2-[(2~{S},3~{S},5~{R},6~{R})-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-9-[(2~{S},5~{S},6~{S})-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxo-non-6-enoic acid
SMILESC(=C(C(=O)C(C)CC(C(=O)O)C)C)C(C1C(C(CC2(O1)CCC(O2)(C3CC(C(C4(O3)C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C)C)OC6CCC(C(O6)C)OC)C)O)C)C
Canonical_SMILESCO[C@H]1CC[C@H](O[C@H]1C)O[C@H]1C[C@@H](O[C@@]2([C@@H]1C)O[C@H](C[C@@H]2C)[C@H]1O[C@@](O)(CO)[C@@H](C[C@@H]1C)C)[C@]1(C)CC[C@@]2(O1)C[C@H](O)[C@H]([C@H](O2)[C@H](/C=C(/C(=O)[C@@H](C[C@@H](C(=O)O)C)C)C)C)C
InChI1/C47H78O14/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)46(53,23-48)60-42/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52)/f/h51H
InChI_3D1S/C47H78O14/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)46(53,23-48)60-42/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52)/b24-17+/t25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42+,44+,45-,46+,47+/m1/s1
AuxInfo1/1/N:31,40,39,32,41,33,34,35,36,37,38,42,5,6,7,8,1,44,9,10,11,12,43,2,46,45,13,47,14,15,16,17,25,23,21,22,18,19,26,3,24,20,4,27,28,30,29,59,57,48,49,56,58,61,53,60,50,51,54,52,55/E:(51,52)/F:31,40,39,32,41,33,34,35,36,37,38,42,5,6,7,8,1,44,9,10,11,12,43,2,46,45,13,47,14,15,16,17,25,23,21,22,18,19,26,3,24,20,4,27,28,30,29,59,57,48,56,49,58,61,53,60,50,51,54,52,55/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;s5;;s7;;;;;s9;s9;s10;;;s10;s11;s13s18;s5;s11s17;s12s16;s16;s21;s6;s7s19;s8s12;s15s17;s14;s2;s13;s14;s15;s16;s17;s25;s27;;;;;s30;;s1s24s39;s3s40s44;s4s41s44;d3;d4;s18s29;s19s29;s20s30;s25s26;s24s28;s27s28;s4;s23;s30;s43;s22s26;s21s42;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s46;s47;s56;s57;s58;s59;/rC:-.302,-2.0288,0;-.6425,-2.969,0;.0015,-3.734,0;-1.9603,-6.2142,0;9.1531,1.8856,0;8.2555,1.4446,0;3.57,.5074,0;2.6088,.8144,0;3.203,-5.886,0;5.739,-3.5394,0;5.4698,.0564,0;1.5163,.8746,0;3.8113,-5.0923,0;3.5808,-6.8119,0;6.1092,-2.6007,0;;6.2418,-1.5147,0;4.7319,-3.4774,0;4.569,-.3921,0;4.8076,-5.2258,0;9.2256,2.883,0;6.3087,-.5079,0;.5073,.8746,0;.5073,-.869,0;8.3923,3.4451,0;7.4222,2.0066,0;3.575,-.5016,0;2.0197,-.0049,0;5.3308,-1.9586,0;4.5771,-6.9454,0;-1.627,-3.1442,0;2.2594,-4.2836,0;1.8707,-7.1834,0;7.6611,-3.4094,0;-1.3377,-1.1283,0;7.9818,-1.328,0;7.8076,4.2564,0;3.7878,-1.4787,0;.8577,-2.8381,0;.6012,-5.0148,0;-1.3606,-7.495,0;10.3464,5.3943,0;6.1243,-7.7632,0;-.6795,-5.6145,0;.6825,-1.8535,0;-.339,-4.6742,0;-1.02,-6.5547,0;.986,-3.5588,0;-2.7253,-6.8582,0;4.4796,-2.5005,0;4.502,-1.3989,0;5.1956,-6.1531,0;7.4863,3.0097,0;1.5163,-.869,0;2.617,-.8182,0;-2.1355,-5.2297,0;-1.1364,1.4753,0;4.0437,-8.6122,0;7.0084,-8.2305,0;7.0173,1.0923,0;9.9389,4.4811,0;-.624,-1.6462,0;9.6504,1.9375,0;9.2914,1.4052,0;8.5502,1.0407,0;7.9086,1.0846,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;2.7804,-6.1532,0;2.8657,-5.5169,0;6.2208,-3.6732,0;5.6563,-4.0326,0;5.1735,.4591,0;5.8158,.4173,0;1.4301,1.3671,0;1.9866,1.0444,0;3.9623,-4.6156,0;3.601,-7.3115,0;6.3853,-2.1839,0;-.3831,.3213,0;6.38,-1.9952,0;4.2374,-3.5512,0;4.428,.0876,0;5.2956,-5.1168,0;9.7106,2.7612,0;6.7942,-.6275,0;.5945,1.3669,0;.038,-1.0415,0;8.7403,3.8041,0;6.9365,2.1257,0;-1.5394,-3.6365,0;-1.7147,-2.652,0;-2.1193,-3.2318,0;2.4904,-3.8402,0;1.816,-4.0525,0;2.0283,-4.727,0;1.9768,-7.672,0;1.7646,-6.6947,0;1.3821,-7.2895,0;7.4301,-3.8528,0;7.8922,-2.966,0;8.1046,-3.6404,0;-1.0154,-1.5105,0;-1.7199,-1.4506,0;-1.6601,-.7461,0;8.0351,-1.8252,0;7.9285,-.8309,0;8.4789,-1.2747,0;7.402,3.964,0;8.2132,4.5487,0;7.5153,4.662,0;3.2993,-1.5851,0;4.2763,-1.3723,0;3.8942,-1.9672,0;1.35,-2.7504,0;.9454,-3.3303,0;.3655,-2.9257,0;.431,-5.4849,0;.7715,-4.5446,0;1.0713,-5.185,0;-1.8307,-7.3247,0;-.8904,-7.6652,0;-1.5308,-7.9651,0;10.803,5.1905,0;9.8898,5.5981,0;10.5502,5.8509,0;6.3579,-7.3212,0;5.8906,-8.2053,0;-1.1497,-5.4442,0;-.2094,-5.7847,0;1.1748,-1.7659,0;-.8091,-4.504,0;-.5499,-6.725,0;-2.6056,-5.0594,0;-1.2225,1.9679,0;4.3799,-8.9822,0;7.4317,-7.9645,0;
DuplicatesChEBI29647
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29647.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29647.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29647.sdf