CompChem-Database: details for selected entry

ChEBI186305_s0 (100849)

FormulaC42H74O14
MW803.04
InChIKeyPTDAXISVTVRQGK-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms56
Number_Rings2
Number_Bonds131
Rotat_Bonds36
Unbranched_Chain9
Chiral_Centers12
ONatoms14
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors11
Lipinski_HB_Donors5
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP8.16
logP6.0161
PSA207.74
MR212.635
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-714.83153
PM7_Total_Energy_ev-10295.11683
PM7_Electronic_Energy_ev-135763.5343
PM7_Dipole_Debye5.05649
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.801
PM7_LUMO_Energy_ev-0.138
PM7_COSMO_Area_square_ang783.73
PM7_COSMO_Volue_cubic_ang1081.8
PM7_Electron_Affinity_ev0.138
PM7_Ionization_Energy_ev9.801
PM7_Energy_Gap_ev9.663
PM7_Global_Hardness_ev4.8315
PM7_Global_Softness_ev0.2069750595053296
PM7_Chemical_Potential_ev-4.9695
PM7_Electronigativity_ev4.9695
PM7_Back_Donation_Energy_ev-1.207875
PM7_Electrophilicity_ev2.55572081651661
OPENEYE_Name(3~{S})-3-[(3~{S})-3-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3-[(~{E})-dec-2-enoyl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxydecanoyl]oxydecanoic acid
SMILESC(=CCCCCCCC)C(=O)OC1C(C(C(OC1OC2C(C(C(OC2OC(CC(=O)OC(CC(=O)O)CCCCCCC)CCCCCCC)C)O)O)C)O)O
Canonical_SMILESCCCCCCC/C=C/C(=O)O[C@@H]1[C@@H](O[C@@H]2[C@H](O[C@H](CC(=O)O[C@H](CC(=O)O)CCCCCCC)CCCCCCC)O[C@@H]([C@@H]([C@@H]2O)O)C)O[C@H]([C@@H]([C@@H]1O)O)C
InChI1/C42H74O14/c1-6-9-12-15-16-19-22-25-33(45)55-39-37(49)35(47)29(5)52-42(39)56-40-38(50)36(48)28(4)51-41(40)54-31(24-21-18-14-11-8-3)27-34(46)53-30(26-32(43)44)23-20-17-13-10-7-2/h22,25,28-31,35-42,47-50H,6-21,23-24,26-27H2,1-5H3,(H,43,44)/f/h43H
InChI_3D1S/C42H74O14/c1-6-9-12-15-16-19-22-25-33(45)55-39-37(49)35(47)29(5)52-42(39)56-40-38(50)36(48)28(4)51-41(40)54-31(24-21-18-14-11-8-3)27-34(46)53-30(26-32(43)44)23-20-17-13-10-7-2/h22,25,28-31,35-42,47-50H,6-21,23-24,26-27H2,1-5H3,(H,43,44)/b25-22+/t28-,29+,30+,31+,35+,36+,37+,38+,39+,40+,41+,42-/m1/s1
AuxInfo1/1/N:18,19,20,17,16,24,25,26,28,29,30,32,33,34,31,27,35,36,21,37,38,2,39,40,1,22,23,13,12,41,42,4,3,5,8,9,6,7,10,11,15,14,44,48,43,45,51,52,49,50,47,46,54,56,53,55/E:(43,44)/F:18,19,20,17,16,24,25,26,28,29,30,32,33,34,31,27,35,36,21,37,38,2,39,40,1,22,23,13,12,41,42,4,3,5,8,9,6,7,10,11,15,14,48,44,43,45,51,52,49,50,47,46,54,56,53,55/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;s6;s7;s6;s7;s8;s9;s10;s11;s12;s13;;;;s2;s4;s5;s18;s19;s20;s21;s24;s25;s26;s27;s28s31;s29;s30;s33;s34;s35;s36;s37;s38;s22s39;s23s40;d3;d4;d5;s12s14;s13s15;s4;s6;s7;s8;s9;s3s10;s5s41;s11s14;s15s42;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s48;s49;s50;s51;s52;/rC:4.2182,.2057,0;4.8603,-.5609,0;3.2333,.0331,0;2.8334,-3.1061,0;2.162,.0583,0;;1.5648,4.3794,0;-.8675,.4975,0;2.4309,4.8794,0;.8675,.4975,0;1.5589,3.3794,0;-.8675,1.5027,0;3.2999,4.3742,0;.8675,1.5027,0;2.428,2.8742,0;-1.4725,3.1448,0;4.2849,4.2015,0;11.7551,.648,0;-3.8348,-6.0276,0;9.0962,5.7957,0;5.8453,-.3882,0;2.1959,-2.3356,0;2.9325,.6958,0;10.7701,.4753,0;-3.0644,-5.3901,0;8.3257,5.1582,0;6.8302,-.2155,0;9.7852,.3026,0;-2.2939,-4.7526,0;7.5552,4.5207,0;7.8152,-.0428,0;8.8002,.1299,0;-1.5234,-4.1151,0;6.7848,3.8832,0;-.753,-3.4776,0;6.0143,3.2457,0;.0175,-2.8401,0;5.2439,2.6083,0;.7879,-2.2027,0;4.4734,1.9708,0;1.5584,-1.5652,0;3.7029,1.3333,0;2.8903,-.9063,0;3.8194,-2.9392,0;1.2247,.4068,0;0,2.0104,0;3.3029,3.369,0;2.4849,-4.0434,0;.642,-.7667,0;-.1598,4.0823,0;-1.4629,-1.1481,0;1.3074,6.2211,0;2.5912,.7997,0;2.3289,-.9277,0;1.2132,2.441,0;3.0654,2.1037,0;4.3897,.6754,0;4.6888,-1.0306,0;-.321,-.3833,0;1.3947,4.8496,0;-1.36,.5838,0;2.753,5.2617,0;1.0376,.0273,0;1.067,3.4686,0;-1.3597,1.4149,0;3.4714,4.8438,0;1.3597,1.4149,0;2.1047,2.4928,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;4.3712,4.694,0;4.1985,3.709,0;4.7774,4.1151,0;11.6688,1.1404,0;11.8415,.1555,0;12.2476,.7343,0;-4.1536,-5.6423,0;-3.5161,-6.4128,0;-4.2201,-6.3463,0;8.7774,6.1809,0;9.4149,5.4105,0;9.4814,6.1144,0;5.7589,.1043,0;5.9316,-.8807,0;2.5811,-2.0169,0;1.8107,-2.6544,0;2.6137,1.081,0;3.2512,.3106,0;10.8565,-.0172,0;10.6838,.9677,0;-2.7456,-5.7753,0;-3.3831,-5.0049,0;8.6444,4.773,0;8.007,5.5434,0;6.7439,.277,0;6.9166,-.708,0;9.8715,-.1899,0;9.6988,.795,0;-1.9752,-5.1378,0;-2.6126,-4.3674,0;7.874,4.1355,0;7.2365,4.9059,0;7.7289,.4497,0;7.9015,-.5353,0;8.8865,-.3626,0;8.7138,.6224,0;-1.2047,-4.5003,0;-1.8422,-3.7299,0;7.1035,3.498,0;6.466,4.2685,0;-.4342,-3.8629,0;-1.0717,-3.0924,0;6.3331,2.8605,0;5.6956,3.631,0;.3362,-3.2254,0;-.3013,-2.4549,0;5.5626,2.223,0;4.9251,2.9935,0;.4692,-1.8174,0;1.1067,-2.5879,0;4.7921,1.5855,0;4.1547,2.356,0;1.2397,-1.1799,0;4.0217,.948,0;1.9919,-4.1268,0;.4706,-1.2363,0;-.4797,4.4666,0;-1.9551,-1.2359,0;1.4789,6.6908,0;
DuplicatesChEBI186305_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186305_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186305_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186305_s0.sdf