CompChem-Database: details for selected entry

ChEBI8915 (4007)

FormulaC50H80O23
MW1049.17
InChIKeyPKQGPNNFRIIDFC-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms73
Number_Rings9
Number_Bonds161
Rotat_Bonds28
Unbranched_Chain2
Chiral_Centers30
ONatoms23
HB_Donor14
HB_Acceptor14
OpenEye_HB_Donors14
OpenEye_HB_Acceptors23
Lipinski_HB_Donors14
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-2.34
logP-3.4773
PSA366.29
MR248.038
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-999.81942
PM7_Total_Energy_ev-14013.18414
PM7_Electronic_Energy_ev-198985.33664
PM7_Dipole_Debye7.76581
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.465
PM7_LUMO_Energy_ev0.759
PM7_COSMO_Area_square_ang859.38
PM7_COSMO_Volue_cubic_ang1235.97
PM7_Electron_Affinity_ev-0.759
PM7_Ionization_Energy_ev9.465
PM7_Energy_Gap_ev10.224
PM7_Global_Hardness_ev5.112
PM7_Global_Softness_ev0.19561815336463223
PM7_Chemical_Potential_ev-4.353
PM7_Electronigativity_ev4.353
PM7_Back_Donation_Energy_ev-1.278
PM7_Electrophilicity_ev1.8533459507042254
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[4-[(1~{S},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},14~{R},16~{R})-16-[(2~{S},3~{R},4~{S},5~{S})-3-[(2~{S},3~{R},4~{R},5~{S},6~{S})-3,5-dihydroxy-6-methyl-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-6,14-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylene-butoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1=C2CC(CC(C2(C3CCC4(C(C3C1)CC5C4C(C(O5)(CCC(=C)COC6C(C(C(C(O6)CO)O)O)O)O)C)C)C)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)OC9C(C(C(C(O9)CO)O)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@H](O)C[C@@H](C4)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C50H80O23/c1-19(17-65-44-39(61)37(59)35(57)29(15-51)69-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(13-31(54)49(22,5)25(24)9-10-48(26,32)4)68-47-43(34(56)27(53)18-66-47)72-46-41(63)42(33(55)21(3)67-46)71-45-40(62)38(60)36(58)30(16-52)70-45/h6,20-21,23-47,51-64H,1,7-18H2,2-5H3
InChI_3D1S/C50H80O23/c1-19(17-65-44-39(61)37(59)35(57)29(15-51)69-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(13-31(54)49(22,5)25(24)9-10-48(26,32)4)68-47-43(34(56)27(53)18-66-47)72-46-41(63)42(33(55)21(3)67-46)71-45-40(62)38(60)36(58)30(16-52)70-45/h6,20-21,23-47,51-64H,1,7-18H2,2-5H3/t20-,21-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+/m0/s1
AuxInfo1/0/N:3,42,43,45,44,1,5,46,7,8,50,6,10,9,49,48,47,11,4,16,32,2,18,12,13,14,20,17,34,33,19,15,27,21,26,25,23,22,29,28,30,24,31,37,35,36,38,40,39,41,69,68,57,56,63,58,62,61,60,59,65,64,66,67,73,51,53,70,55,54,71,72,52/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s7;;;;s5;s7s12;s9s12;;s15;s9s15;s6s10;s10;s11;s20;;;;s22;s23;s24;s22;s23;s24;s21;s27;s25;s26;s28;s30;s29;s31;s2s13s19;s8s14s15;s16;s16;s32;s39;s40;s4;s4;s33;s34;s41s46;s11s38;s17s41;s32s36;s33s35;s34s37;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;s41;s48;s49;s18s38;s24s35;s31s36;s37s47;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;/rC:2.6038,-.4989,0;1.7371,0,0;10.2503,2.1135,0;9.8437,3.0271,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;0,1.0111,0;.3914,-3.7039,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.3053,2.836,0;5.8993,3.6533,0;5.899,2.0186,0;;.8679,1.5136,0;-.2563,-4.4726,0;-1.2403,-4.2941,0;-3.4066,4.1623,0;12.8509,6.6641,0;-4.6723,-.1244,0;-4.3895,4.3466,0;13.5504,5.9494,0;-5.3211,-.8854,0;-3.0693,3.2209,0;11.8808,6.4213,0;-3.6878,-.3,0;-1.5832,-3.3547,0;-4.982,-1.8316,0;-5.0417,3.5817,0;13.277,4.9821,0;-3.7215,2.456,0;-3.3487,-1.2463,0;11.6074,5.454,0;-.9355,-2.586,0;1.7358,1.0056,0;4.3442,2.5202,0;6.8602,3.3411,0;5.0333,4.1534,0;-4.9975,-3.5816,0;.8686,.5076,0;5.1552,1.9352,0;8.8492,3.1318,0;10.4316,3.8361,0;-6.5675,2.7248,0;13.4126,3.2373,0;7.8547,3.2364,0;.055,-2.7566,0;6.86,2.3306,0;-3.9941,-2.0169,0;-4.711,2.6325,0;12.3041,4.7295,0;-.2554,2.8555,0;-.8613,-6.1147,0;-2.964,-4.5963,0;-1.6811,4.4542,0;12.1346,8.2607,0;-3.7748,5.9851,0;14.5709,7.371,0;-6.4367,.4629,0;-2.4318,2.4504,0;10.1399,6.5992,0;-2.7023,-.1303,0;7.2241,5.0528,0;-7.4394,2.235,0;13.49,2.2403,0;-.5953,-1.6456,0;-4.0672,1.5177,0;-2.7067,-2.013,0;11.0195,4.645,0;2.6038,-.9989,0;10.7476,2.0612,0;9.9564,1.7091,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4318,0;2.4257,2.9896,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;-.4924,.9241,0;-.1714,1.4808,0;.7112,-4.0881,0;.8258,-3.4564,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;5.5993,3.2405,0;6.1027,4.1101,0;6.194,1.6149,0;-.4925,.0863,0;1.1907,1.8955,0;.176,-4.7239,0;-1.2417,-4.7941,0;-3.4021,4.6623,0;13.2641,6.9456,0;-5.1038,.1282,0;-4.8202,4.6005,0;14.0008,5.7323,0;-5.7556,-1.1328,0;-2.6348,3.4683,0;11.845,6.92,0;-3.6863,.2,0;-2.0162,-3.6047,0;-5.475,-1.9151,0;-5.3593,3.9679,0;13.7745,4.9327,0;-3.2899,2.2034,0;-2.9149,-.9976,0;11.1576,5.6723,0;-1.3685,-2.336,0;5.2834,4.5864,0;4.7833,3.7204,0;4.6003,4.4034,0;-5.4975,-3.5771,0;-4.4975,-3.586,0;-5.002,-4.0816,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.8627,1.5297,0;5.4477,2.3407,0;5.5607,1.6426,0;8.7969,2.6345,0;8.9015,3.629,0;10.0271,4.13,0;10.8361,3.5421,0;-6.8123,3.1607,0;-6.3226,2.2888,0;13.9111,3.2761,0;12.9141,3.1986,0;7.907,3.7337,0;7.8024,2.7392,0;-.0838,3.3251,0;-.5414,-6.499,0;-3.1355,-5.0659,0;-1.5068,4.9229,0;12.4273,8.6661,0;-4.0924,6.3713,0;15.0684,7.3216,0;-6.9297,.3795,0;-1.9388,2.5338,0;9.9352,7.0554,0;-2.5294,.3388,0;7.6997,5.2073,0;-7.8694,2.4902,0;13.9411,2.0246,0;
DuplicatesChEBI8915
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8915.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8915.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8915.sdf