CompChem-Database: details for selected entry

ChEBI178653_s0 (94757)

FormulaC40H75O10P
MW747
InChIKeyVBYJZYPORIQRSX-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds125
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.13
logP10.223
PSA158.63
MR210.335
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-612.73515
PM7_Total_Energy_ev-9059.63453
PM7_Electronic_Energy_ev-114355.77815
PM7_Dipole_Debye3.01129
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.658
PM7_LUMO_Energy_ev-0.58
PM7_COSMO_Area_square_ang706
PM7_COSMO_Volue_cubic_ang1081.11
PM7_Electron_Affinity_ev0.58
PM7_Ionization_Energy_ev9.658
PM7_Energy_Gap_ev9.078
PM7_Global_Hardness_ev4.539
PM7_Global_Softness_ev0.2203128442388191
PM7_Chemical_Potential_ev-5.119
PM7_Electronigativity_ev5.119
PM7_Back_Donation_Energy_ev-1.13475
PM7_Electrophilicity_ev2.8865566204009694
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-dodecanoyloxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C40H75O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,37-38,41-42H,3-10,12,14,17-36H2,1-2H3,(H,45,46)/f/h45H
InChI_3D1S/C40H75O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,37-38,41-42H,3-10,12,14,17-36H2,1-2H3,(H,45,46)/b13-11-,16-15-/t37-,38+/m0/s1
AuxInfo1/1/N:7,8,14,15,20,21,16,25,10,29,3,33,1,9,2,4,11,17,22,26,30,34,31,32,27,28,23,24,18,19,12,13,35,37,36,38,39,40,5,6,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:7,8,14,15,20,21,16,25,10,29,3,33,1,9,2,4,11,17,22,26,30,34,31,32,27,28,23,24,18,19,12,13,35,37,36,38,39,40,5,6,44,45,41,42,46,43,47,49,50,48,51/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29s31;s30s32;;;;;s35s37;s36s38;d5;d6;;s35;s39;;s5s36;s6s40;s37;s38;d43s46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;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;s44;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-10.5981,13.3564,0;-8,12.1244,0;2,-5.1962,0;-10.5981,24.3564,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-10.5981,14.3564,0;-7.5,11.2583,0;1.5,-4.3301,0;-10.5981,23.3564,0;.5,-2.5981,0;-3,3.4641,0;-10.5981,15.3564,0;-7,10.3923,0;1,-3.4641,0;-10.5981,22.3564,0;-3.5,4.3301,0;-10.5981,16.3564,0;-6.5,9.5263,0;-10.5981,21.3564,0;-4,5.1962,0;-10.5981,17.3564,0;-6,8.6603,0;-10.5981,20.3564,0;-4.5,6.0622,0;-10.5981,18.3564,0;-5.5,7.7942,0;-10.5981,19.3564,0;-5,6.9282,0;-3.4019,11.8923,0;-8.866,13.3564,0;-4.4019,13.6244,0;-7.134,14.3564,0;-3.9019,12.7583,0;-8,13.8564,0;-11.4641,12.8564,0;-9,12.1244,0;-4.5359,15.8564,0;-2.9019,11.0263,0;-3.0359,13.2583,0;-5.9019,16.2224,0;-9.7321,12.8564,0;-7.5,12.9904,0;-4.9019,14.4904,0;-6.268,14.8564,0;-5.4019,15.3564,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-11.0981,24.3564,0;-10.0981,24.3564,0;-10.5981,24.8564,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-11.0981,14.3564,0;-10.0981,14.3564,0;-7.933,11.0083,0;-7.067,11.5083,0;1.933,-4.0801,0;1.067,-4.5801,0;-10.0981,23.3564,0;-11.0981,23.3564,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-11.0981,15.3564,0;-10.0981,15.3564,0;-7.433,10.1423,0;-6.567,10.6423,0;1.433,-3.2141,0;.567,-3.7141,0;-10.0981,22.3564,0;-11.0981,22.3564,0;-3.067,4.5801,0;-3.933,4.0801,0;-11.0981,16.3564,0;-10.0981,16.3564,0;-6.933,9.2763,0;-6.067,9.7763,0;-10.0981,21.3564,0;-11.0981,21.3564,0;-3.567,5.4462,0;-4.433,4.9462,0;-11.0981,17.3564,0;-10.0981,17.3564,0;-6.433,8.4103,0;-5.567,8.9103,0;-10.0981,20.3564,0;-11.0981,20.3564,0;-4.067,6.3122,0;-4.933,5.8122,0;-11.0981,18.3564,0;-10.0981,18.3564,0;-5.933,7.5442,0;-5.067,8.0442,0;-10.0981,19.3564,0;-11.0981,19.3564,0;-4.567,7.1782,0;-5.433,6.6782,0;-3.8349,11.6423,0;-2.9689,12.1423,0;-9.116,13.7894,0;-8.616,12.9234,0;-3.9689,13.8744,0;-4.8349,13.3744,0;-6.884,13.9234,0;-7.384,14.7894,0;-4.3349,12.5083,0;-8.25,14.2894,0;-3.1519,10.5933,0;-2.6029,13.0083,0;-5.6519,16.6554,0;
DuplicatesChEBI178653_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178653_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178653_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178653_s0.sdf