CompChem-Database: details for selected entry

ChEBI191313_s0 (105151)

FormulaC41H80O8
MW701.08
InChIKeyODUONVVMXIWFRQ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms49
Number_Rings1
Number_Bonds129
Rotat_Bonds39
Unbranched_Chain11
Chiral_Centers7
ONatoms8
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors7
Lipinski_HB_Donors4
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP11.56
logP8.8217
PSA125.68
MR205.189
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-506.54091
PM7_Total_Energy_ev-8481.97559
PM7_Electronic_Energy_ev-110516.8959
PM7_Dipole_Debye3.48286
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.021
PM7_LUMO_Energy_ev0.883
PM7_COSMO_Area_square_ang728.31
PM7_COSMO_Volue_cubic_ang1015.59
PM7_Electron_Affinity_ev-0.883
PM7_Ionization_Energy_ev10.021
PM7_Energy_Gap_ev10.904
PM7_Global_Hardness_ev5.452
PM7_Global_Softness_ev0.18341892883345562
PM7_Chemical_Potential_ev-4.569
PM7_Electronigativity_ev4.569
PM7_Back_Donation_Energy_ev-1.363
PM7_Electrophilicity_ev1.9145048606016142
OPENEYE_Name[(1~{S})-1-[[(10~{R})-10-methylhexadecoxy]methyl]-2-[(2~{S},3~{R},4~{S},5~{R})-2,3,4,5-tetrahydroxycyclopentoxy]ethyl] (9~{R})-9-methylpentadecanoate
SMILESC(=O)(CCCCCCCC(C)CCCCCC)OC(COC1C(C(C(C1O)O)O)O)COCCCCCCCCCC(C)CCCCCC
Canonical_SMILESCCCCCC[C@H](CCCCCCCCCOC[C@H](OC(=O)CCCCCCC[C@@H](CCCCCC)C)CO[C@@H]1[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)O)C
InChI1/C41H80O8/c1-5-7-9-19-25-33(3)27-21-15-12-11-13-18-24-30-47-31-35(32-48-41-39(45)37(43)38(44)40(41)46)49-36(42)29-23-17-14-16-22-28-34(4)26-20-10-8-6-2/h33-35,37-41,43-46H,5-32H2,1-4H3
InChI_3D1S/C41H80O8/c1-5-7-9-19-25-33(3)27-21-15-12-11-13-18-24-30-47-31-35(32-48-41-39(45)37(43)38(44)40(41)46)49-36(42)29-23-17-14-16-22-28-34(4)26-20-10-8-6-2/h33-35,37-41,43-46H,5-32H2,1-4H3/t33-,34-,35+,37-,38+,39+,40-,41-/m1/s1
AuxInfo1/0/N:8,7,10,9,13,12,16,15,19,18,21,22,23,20,25,24,17,26,28,27,30,29,14,31,33,32,35,34,11,36,38,37,40,39,41,1,2,3,4,5,6,42,43,44,45,46,49,48,47/E:(37,38)(39,40)(43,44)(45,46)/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;;;;;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;;s21;s21;s20;s22;s23;s18;s19;s24;s25;s26;s27;s28;s29;s30;s31;;;s9s32s34;s10s33s35;s37s38;d1;s2;s3;s4;s5;s1s41;s6s37;s36s38;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;s40;s41;s43;s44;s45;s46;/rC:-2.6487,-1.2855,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;3.0376,-14.0788,0;-4.6582,-13.6692,0;1.5144,-8.1898,0;-8.0089,-8.5925,0;-2.2425,-2.1993,0;2.6314,-13.165,0;-5.0643,-12.7554,0;-1.8364,-3.1131,0;2.2253,-12.2512,0;-5.4705,-11.8416,0;-1.4302,-4.0269,0;1.8191,-11.3374,0;-5.8766,-10.9278,0;-1.024,-4.9407,0;-9.1259,-3.6174,0;-8.7198,-4.5312,0;-9.5321,-2.7036,0;-.6179,-5.8545,0;-8.3136,-5.445,0;-8.6183,-2.2974,0;1.4129,-10.4236,0;-6.2828,-10.014,0;-.2117,-6.7683,0;-7.9075,-6.3588,0;-7.7045,-1.8912,0;1.0068,-9.5097,0;-6.689,-9.1002,0;.1945,-7.6821,0;-7.5013,-7.2726,0;-6.7907,-1.4851,0;-3.1355,.1396,0;-4.9631,-.6728,0;.6006,-8.5959,0;-7.0951,-8.1864,0;-4.0493,-.2666,0;-2.0604,-.4769,0;1.7112,-.3665,0;1.1882,2.4666,0;-.82,-1.7406,0;-1.6745,2.8406,0;-3.6431,-1.1804,0;-2.2217,.5457,0;-5.8769,-1.0789,0;-.0526,-.4972,0;.7681,.7478,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;2.5807,-14.2818,0;3.4945,-13.8757,0;3.2407,-14.5357,0;-5.1151,-13.8723,0;-4.2013,-13.4661,0;-4.4551,-14.1261,0;1.3113,-7.7329,0;1.7175,-8.6467,0;1.9713,-7.9867,0;-7.8058,-9.0494,0;-8.212,-8.1356,0;-8.4658,-8.7956,0;-1.7856,-1.9963,0;-2.6994,-2.4024,0;3.0883,-12.9619,0;2.1745,-13.368,0;-4.6074,-12.5523,0;-5.5212,-12.9585,0;-1.3795,-2.9101,0;-2.2933,-3.3162,0;2.6822,-12.0481,0;1.7684,-12.4542,0;-5.0136,-11.6385,0;-5.9274,-12.0447,0;-.9733,-3.8239,0;-1.8871,-4.23,0;2.276,-11.1343,0;1.3622,-11.5404,0;-5.4197,-10.7247,0;-6.3335,-11.1309,0;-.5671,-4.7377,0;-1.4809,-5.1438,0;-9.5828,-3.8204,0;-8.669,-3.4143,0;-8.2629,-4.3281,0;-9.1767,-4.7342,0;-9.989,-2.9066,0;-9.7352,-2.2467,0;-.161,-5.6515,0;-1.0748,-6.0576,0;-7.8567,-5.2419,0;-8.7705,-5.6481,0;-8.8214,-1.8405,0;-8.4152,-2.7543,0;.956,-10.6266,0;1.8698,-10.2205,0;-5.8259,-9.8109,0;-6.7397,-10.2171,0;.2452,-6.5653,0;-.6686,-6.9714,0;-7.4506,-6.1557,0;-8.3644,-6.5619,0;-7.9076,-1.4343,0;-7.5014,-2.3481,0;.5499,-9.7128,0;1.4637,-9.3067,0;-7.1459,-9.3033,0;-6.2321,-8.8971,0;.6514,-7.4791,0;-.2624,-7.8852,0;-7.0444,-7.0695,0;-7.9582,-7.4757,0;-6.9938,-1.0282,0;-6.5876,-1.942,0;-3.3386,.5965,0;-2.9324,-.3173,0;-4.76,-1.1297,0;-5.1662,-.2159,0;.1437,-8.799,0;-6.6382,-7.9833,0;-4.2524,.1903,0;1.865,-.8422,0;1.6882,2.4661,0;-.3634,-1.9443,0;-1.521,3.3164,0;
DuplicatesChEBI191313_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191313_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191313_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191313_s0.sdf