CompChem-Database: details for selected entry

ChEBI183181_s0_p0 (98036)

FormulaC42H79O9P
MW759.05
InChIKeyHWYZNMFCCJVYIK-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds130
Rotat_Bonds44
Unbranched_Chain20
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.03
logP11.2526
PSA141.56
MR219.275
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-552.86837
PM7_Total_Energy_ev-9063.15205
PM7_Electronic_Energy_ev-109932.44846
PM7_Dipole_Debye3.77355
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.514
PM7_LUMO_Energy_ev-0.308
PM7_COSMO_Area_square_ang780.77
PM7_COSMO_Volue_cubic_ang1077.4
PM7_Electron_Affinity_ev0.308
PM7_Ionization_Energy_ev9.514
PM7_Energy_Gap_ev9.206
PM7_Global_Hardness_ev4.603
PM7_Global_Softness_ev0.21724961981316532
PM7_Chemical_Potential_ev-4.911
PM7_Electronigativity_ev4.911
PM7_Back_Donation_Energy_ev-1.15075
PM7_Electrophilicity_ev2.619804583966978
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-octadecoxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C42H79O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,40-41,43-44H,3-11,13,15-17,19,21-23,25,27-39H2,1-2H3,(H,46,47)/f/h46H
InChI_3D1S/C42H79O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,40-41,43-44H,3-11,13,15-17,19,21-23,25,27-39H2,1-2H3,(H,46,47)/b14-12-,20-18-,26-24-/t40-,41+/m0/s1
AuxInfo1/1/N:9,8,16,15,21,20,22,18,23,13,24,6,25,4,26,11,27,2,28,1,29,10,30,3,31,5,32,12,33,17,34,19,35,14,36,37,39,38,40,41,42,7,45,46,43,44,47,49,50,51,48,52/E:(46,47)/F:9,8,16,15,21,20,22,18,23,13,24,6,25,4,26,11,27,2,28,1,29,10,30,3,31,5,32,12,33,17,34,19,35,14,36,37,39,38,40,41,42,7,45,46,43,47,44,49,50,51,48,52/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s12;s13;s14s17;s15s18;s16;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;;;;s37s39;s38s40;d7;;s37;s41;;s7s42;s36s38;s39;s40;d44s47s50s51;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;s39;s40;s40;s41;s42;s45;s46;s47;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-4.5,6.0622,0;-.5,-6.0622,0;-21.8205,-2.2058,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4,5.1962,0;-1,-5.1962,0;-20.9545,-1.7058,0;-3,3.4641,0;-2,-3.4641,0;-3.5,4.3301,0;-1.5,-4.3301,0;-20.0885,-1.2058,0;-19.2224,-.7058,0;-18.3564,-.2058,0;-17.4904,.2942,0;-16.6244,.7942,0;-15.7583,1.2942,0;-14.8923,1.7942,0;-14.0263,2.2942,0;-13.1603,2.7942,0;-12.2942,3.2942,0;-11.4282,3.7942,0;-10.5622,4.2942,0;-9.6962,4.7942,0;-8.8301,5.2942,0;-7.9641,5.7942,0;-7.0981,6.2942,0;.0981,5.8301,0;-5.366,7.2942,0;-.9019,7.5622,0;-3.634,8.2942,0;-.4019,6.6962,0;-4.5,7.7942,0;-5.5,6.0622,0;-1.0359,9.7942,0;.5981,4.9641,0;.4641,7.1962,0;-2.4019,10.1603,0;-4,6.9282,0;-6.2321,6.7942,0;-1.4019,8.4282,0;-2.7679,8.7942,0;-1.9019,9.2942,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-22.0705,-1.7727,0;-21.5705,-2.6388,0;-22.2535,-2.4558,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.433,4.9462,0;-3.567,5.4462,0;-1.433,-5.4462,0;-.567,-4.9462,0;-20.7045,-2.1388,0;-21.2045,-1.2727,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-19.8385,-1.6388,0;-20.3385,-.7727,0;-18.9724,-1.1388,0;-19.4724,-.2727,0;-18.1064,-.6388,0;-18.6064,.2272,0;-17.2404,-.1388,0;-17.7404,.7272,0;-16.3744,.3612,0;-16.8744,1.2272,0;-15.5083,.8612,0;-16.0083,1.7272,0;-14.6423,1.3612,0;-15.1423,2.2272,0;-13.7763,1.8612,0;-14.2763,2.7272,0;-12.9103,2.3612,0;-13.4103,3.2272,0;-12.0442,2.8612,0;-12.5442,3.7272,0;-11.1782,3.3612,0;-11.6782,4.2272,0;-10.3122,3.8612,0;-10.8122,4.7272,0;-9.4462,4.3612,0;-9.9462,5.2272,0;-8.5801,4.8612,0;-9.0801,5.7272,0;-7.7141,5.3612,0;-8.2141,6.2272,0;-6.8481,5.8612,0;-7.3481,6.7272,0;-.3349,5.5801,0;.5311,6.0801,0;-5.616,7.7272,0;-5.116,6.8612,0;-.4689,7.8122,0;-1.3349,7.3122,0;-3.384,7.8612,0;-3.884,8.7272,0;-.8349,6.4462,0;-4.75,8.2272,0;.3481,4.5311,0;.8971,6.9462,0;-2.1519,10.5933,0;
DuplicatesChEBI183181_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183181_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183181_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183181_s0_p0.sdf