CompChem-Database: details for selected entry

ChEBI186096_s0 (100657)

FormulaC48H83O10P
MW851.15
InChIKeyCVRVCBAAXDIKBP-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds141
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP12.05
logP12.4478
PSA158.63
MR246.895
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-557.47386
PM7_Total_Energy_ev-10148.4091
PM7_Electronic_Energy_ev-138619.13535
PM7_Dipole_Debye2.00696
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.189
PM7_LUMO_Energy_ev-0.38
PM7_COSMO_Area_square_ang822.26
PM7_COSMO_Volue_cubic_ang1210.41
PM7_Electron_Affinity_ev0.38
PM7_Ionization_Energy_ev9.189
PM7_Energy_Gap_ev8.809
PM7_Global_Hardness_ev4.4045
PM7_Global_Softness_ev0.22704052673402203
PM7_Chemical_Potential_ev-4.7845
PM7_Electronigativity_ev4.7845
PM7_Back_Donation_Energy_ev-1.101125
PM7_Electrophilicity_ev2.5986423260301965
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C48H83O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,45-46,49-50H,3-10,15-16,21,23,25-26,28,30-44H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C48H83O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,27,29,45-46,49-50H,3-10,15-16,21,23,25-26,28,30-44H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-/t45-,46+/m0/s1
AuxInfo1/1/N:15,16,27,28,35,36,29,31,21,23,9,11,5,7,18,20,3,8,1,12,17,2,24,4,19,32,6,38,10,40,22,42,30,41,37,39,33,34,25,26,43,45,44,46,47,48,13,14,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:15,16,27,28,35,36,29,31,21,23,9,11,5,7,18,20,3,8,1,12,17,2,24,4,19,32,6,38,10,40,22,42,30,41,37,39,33,34,25,26,43,45,44,46,47,48,13,14,52,53,49,50,54,51,55,57,58,56,59/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;s23;s24;s25;s26;s27s29;s28s31;s30s33;s32;s34;s38;s39;s40s41;;;;;s43s45;s44s46;d13;d14;;s43;s47;;s13s44;s14s48;s45;s46;d51s54s57s58;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;s44;s45;s45;s46;s46;s47;s48;s52;s53;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;4.6244,18.2583,0;2.8923,17.2583,0;-3,-1.7321,0;-4,3.4641,0;4.6244,19.2583,0;2.8923,16.2583,0;-7,8.6603,0;-5.768,11.2583,0;-.5,-6.0622,0;8.9545,21.7583,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;3.7583,17.7583,0;-2.5,-2.5981,0;-4.5,4.3301,0;5.4904,19.7583,0;2.0263,15.7583,0;-6.5,7.7942,0;-4.9019,11.7583,0;-1,-5.1962,0;8.0885,21.2583,0;-2,-3.4641,0;-5,5.1962,0;6.3564,20.2583,0;1.1602,15.2583,0;-6,6.9282,0;-4.0359,12.2583,0;-1.5,-4.3301,0;7.2224,20.7583,0;-5.5,6.0622,0;.2942,14.7583,0;-3.1699,12.7583,0;-.5718,14.2583,0;-2.3039,13.2583,0;-1.4378,13.7583,0;-5.5359,15.8564,0;-7,10.3923,0;-7.268,14.8564,0;-8,12.1244,0;-6.4019,15.3564,0;-7.5,11.2583,0;-8,8.6603,0;-5.768,10.2583,0;-9.5,14.7224,0;-4.6699,16.3564,0;-6.9019,16.2224,0;-9.866,13.3564,0;-6.5,9.5263,0;-6.634,11.7583,0;-8.134,14.3564,0;-8.5,12.9904,0;-9,13.8564,0;.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;5.0574,18.0083,0;2.4593,17.5083,0;-3.5,-1.7321,0;-4.25,3.0311,0;4.1913,19.5083,0;3.3253,16.0083,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.2045,21.3253,0;8.7045,22.1913,0;9.3875,22.0083,0;-.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;3.5083,18.1913,0;4.0083,17.3253,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.067,4.5801,0;-4.933,4.0801,0;5.7404,19.3253,0;5.2404,20.1913,0;1.7763,16.1913,0;2.2763,15.3253,0;-6.933,7.5442,0;-6.067,8.0442,0;-4.6519,11.3253,0;-5.1519,12.1913,0;-1.433,-5.4462,0;-.567,-4.9462,0;7.8385,21.6913,0;8.3385,20.8253,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-4.567,5.4462,0;-5.433,4.9462,0;6.6064,19.8253,0;6.1064,20.6913,0;.9102,15.6913,0;1.4102,14.8253,0;-6.433,6.6782,0;-5.567,7.1782,0;-3.7859,11.8253,0;-4.2859,12.6913,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.9724,21.1913,0;7.4724,20.3253,0;-5.067,6.3122,0;-5.933,5.8122,0;.0442,15.1913,0;.5442,14.3253,0;-2.9199,12.3253,0;-3.4199,13.1913,0;-.8218,14.6913,0;-.3218,13.8253,0;-2.0539,12.8253,0;-2.5539,13.6913,0;-1.6878,14.1913,0;-1.1878,13.3253,0;-5.2859,15.4234,0;-5.7859,16.2894,0;-7.433,10.1423,0;-6.567,10.6423,0;-7.518,15.2894,0;-7.018,14.4234,0;-7.567,12.3744,0;-8.433,11.8744,0;-6.1519,14.9234,0;-7.933,11.0083,0;-4.2369,16.1064,0;-6.6519,16.6554,0;-10.299,13.6064,0;
DuplicatesChEBI186096_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186096_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186096_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186096_s0.sdf