CompChem-Database: details for selected entry

ChEBI184944_s0 (99633)

FormulaC45H77O10P
MW809.07
InChIKeyOVCAXQCKLCDLTM-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds132
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.98
logP11.2775
PSA158.63
MR232.474
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-538.15099
PM7_Total_Energy_ev-9698.4817
PM7_Electronic_Energy_ev-124643.53951
PM7_Dipole_Debye3.51025
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.279
PM7_LUMO_Energy_ev-0.643
PM7_COSMO_Area_square_ang804.83
PM7_COSMO_Volue_cubic_ang1124.97
PM7_Electron_Affinity_ev0.643
PM7_Ionization_Energy_ev9.279
PM7_Energy_Gap_ev8.636
PM7_Global_Hardness_ev4.318
PM7_Global_Softness_ev0.2315886984715146
PM7_Chemical_Potential_ev-4.961
PM7_Electronigativity_ev4.961
PM7_Back_Donation_Energy_ev-1.0795
PM7_Electrophilicity_ev2.8498750578971745
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-heptadecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C45H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-26,30,32,42-43,46-47H,3-4,6,8-10,12,14-16,18,20,23-24,27-29,31,33-41H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C45H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-26,30,32,42-43,46-47H,3-4,6,8-10,12,14-16,18,20,23-24,27-29,31,33-41H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,22-21-,26-25-,32-30-/t42-,43+/m0/s1
AuxInfo1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,39,1,17,2,4,19,37,6,8,35,21,33,10,31,12,29,23,27,24,25,40,42,41,43,44,45,13,14,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,39,1,17,2,4,19,37,6,8,35,21,33,10,31,12,29,23,27,24,25,40,42,41,43,44,45,13,14,49,50,46,47,51,48,52,54,55,53,56/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s14;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;;;s40s42;s41s43;d13;d14;;s40;s44;;s13s41;s14s45;s42;s43;d48s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s41;s42;s42;s43;s43;s44;s45;s49;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-5,-1.7321,0;-5,5.1962,0;-5.5,-2.5981,0;-6,5.1962,0;-7.5,7.7942,0;-5.866,10.1603,0;-4.5,-4.3301,0;-5.866,26.1603,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-4.5,4.3301,0;-5,-3.4641,0;-6.5,6.0622,0;-7,6.9282,0;-5.866,11.1603,0;-5.866,25.1603,0;-5.866,12.1603,0;-5.866,24.1603,0;-5.866,13.1603,0;-5.866,23.1603,0;-5.866,14.1603,0;-5.866,22.1603,0;-5.866,15.1603,0;-5.866,21.1603,0;-5.866,16.1603,0;-5.866,20.1603,0;-5.866,17.1603,0;-5.866,19.1603,0;-5.866,18.1603,0;-2,12.6603,0;-6,8.6603,0;-2,10.6603,0;-4,8.6603,0;-2,11.6603,0;-5,8.6603,0;-8.5,7.7942,0;-6.7321,9.6603,0;-1,8.6603,0;-2,13.6603,0;-1,11.6603,0;-2,7.6603,0;-7,8.6603,0;-5,9.6603,0;-2,9.6603,0;-3,8.6603,0;-2,8.6603,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-2.75,-2.1651,0;-4.25,3.0311,0;-5.25,-1.299,0;-4.75,5.6292,0;-6,-2.5981,0;-6.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-6.366,26.1603,0;-5.366,26.1603,0;-5.866,26.6603,0;-.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;-4,-1.2321,0;-4,-2.2321,0;-4.067,4.5801,0;-4.933,4.0801,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;-7.433,6.6782,0;-6.567,7.1782,0;-6.366,11.1603,0;-5.366,11.1603,0;-5.366,25.1603,0;-6.366,25.1603,0;-6.366,12.1603,0;-5.366,12.1603,0;-5.366,24.1603,0;-6.366,24.1603,0;-6.366,13.1603,0;-5.366,13.1603,0;-5.366,23.1603,0;-6.366,23.1603,0;-6.366,14.1603,0;-5.366,14.1603,0;-5.366,22.1603,0;-6.366,22.1603,0;-6.366,15.1603,0;-5.366,15.1603,0;-5.366,21.1603,0;-6.366,21.1603,0;-6.366,16.1603,0;-5.366,16.1603,0;-5.366,20.1603,0;-6.366,20.1603,0;-6.366,17.1603,0;-5.366,17.1603,0;-5.366,19.1603,0;-6.366,19.1603,0;-6.366,18.1603,0;-5.366,18.1603,0;-2.5,12.6603,0;-1.5,12.6603,0;-6,8.1603,0;-6,9.1603,0;-1.5,10.6603,0;-2.5,10.6603,0;-4,9.1603,0;-4,8.1603,0;-2.5,11.6603,0;-5,8.1603,0;-2.433,13.9103,0;-.75,12.0933,0;-1.567,7.4103,0;
DuplicatesChEBI184944_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184944_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184944_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184944_s0.sdf