CompChem-Database: details for selected entry

ChEBI189959_s0_p0 (104068)

FormulaC47H76NO8P
MW814.09
InChIKeyMGWDEKFWZSTCTN-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds132
Rotat_Bonds40
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.52
logP12.204
PSA121.41
MR241.238
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-387.68303
PM7_Total_Energy_ev-9523.92808
PM7_Electronic_Energy_ev-136145.15373
PM7_Dipole_Debye3.31209
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.024
PM7_LUMO_Energy_ev-0.548
PM7_COSMO_Area_square_ang705.86
PM7_COSMO_Volue_cubic_ang1194.72
PM7_Electron_Affinity_ev0.548
PM7_Ionization_Energy_ev9.024
PM7_Energy_Gap_ev8.476
PM7_Global_Hardness_ev4.238
PM7_Global_Softness_ev0.23596035865974516
PM7_Chemical_Potential_ev-4.786
PM7_Electronigativity_ev4.786
PM7_Back_Donation_Energy_ev-1.0595
PM7_Electrophilicity_ev2.7024299197734782
OPENEYE_Name[(1~{S})-1-[[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-ethyl] (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)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN(C)C
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN(C)C)O
InChI1/C47H76NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-21,23-25,28-31,34,36,45H,5-6,8,10-12,17-18,22,26-27,32-33,35,37-44H2,1-4H3,(H,51,52)/f/h51H
InChI_3D1S/C47H76NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-21,23-25,28-31,34,36,45H,5-6,8,10-12,17-18,22,26-27,32-33,35,37-44H2,1-4H3,(H,51,52)/b9-7-,15-13-,16-14-,21-19-,24-23-,25-20-,30-28-,31-29-,36-34-/t45-/m0/s1
AuxInfo1/1/N:21,22,23,24,32,38,15,42,11,40,28,35,7,18,5,14,26,31,3,10,1,25,2,4,9,27,30,6,13,8,17,29,34,12,39,16,41,33,36,37,43,44,45,46,47,19,20,48,49,50,51,52,53,55,56,54,57/E:(3,4)(51,52)/F:21,22,23,24,32,38,15,42,11,40,28,35,7,18,5,14,26,31,3,10,1,25,2,4,9,27,30,6,13,8,17,29,34,12,39,16,41,33,36,37,43,44,45,46,47,19,20,48,49,50,52,51,53,55,56,54,57/E:(3,4)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19;s20s33;s22;s34;s35;s36s39;s38s40;;s43;;;s45s46;s23s24s43;d19;d20;;;s19s45;s20s47;s44;s46;d51s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;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;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;4.1603,16.2583,0;5.0263,15.7583,0;-5,-1.7321,0;-2,6.9282,0;2.4282,15.2583,0;5.0263,13.7583,0;-5.5,-2.5981,0;-1.5,7.7942,0;1.5622,15.7583,0;5.8923,13.2583,0;-2.7679,13.2583,0;-3,10.3923,0;-4.5,-4.3301,0;5.8923,8.2583,0;-4.0981,6.2942,0;-5.5981,5.4282,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;3.2942,15.7583,0;5.0263,14.7583,0;-5,-3.4641,0;-2,8.6603,0;.6962,15.2583,0;5.8923,12.2583,0;-1.9019,13.7583,0;-2.5,9.5263,0;5.8923,9.2583,0;-.1699,14.7583,0;5.8923,11.2583,0;-1.0359,14.2583,0;5.8923,10.2583,0;-5.5981,7.1603,0;-6.0981,8.0263,0;-3.634,11.7583,0;-5.366,10.7583,0;-4.5,11.2583,0;-5.0981,6.2942,0;-3.634,13.7583,0;-2.5,11.2583,0;-7.9641,9.2583,0;-7.5981,10.6244,0;-2.7679,12.2583,0;-4,10.3923,0;-6.5981,8.8923,0;-6.232,10.2583,0;-7.0981,9.7583,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;4.1603,16.7583,0;5.4593,16.0083,0;-5.25,-1.299,0;-2.5,6.9282,0;2.4282,14.7583,0;4.5933,13.5083,0;-6,-2.5981,0;-1,7.7942,0;1.5622,16.2583,0;6.3253,13.5083,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;5.3923,8.2583,0;6.3923,8.2583,0;5.8923,7.7583,0;-4.0981,6.7942,0;-4.0981,5.7942,0;-3.5981,6.2942,0;-5.1651,5.1782,0;-6.0311,5.6782,0;-5.8481,4.9952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;3.5442,15.3253,0;3.0442,16.1913,0;4.5263,14.7583,0;5.5263,14.7583,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.433,8.4103,0;-1.567,8.9103,0;.9462,14.8253,0;.4462,15.6913,0;5.3923,12.2583,0;6.3923,12.2583,0;-2.1519,14.1913,0;-1.6519,13.3253,0;-2.067,9.7763,0;-2.933,9.2763,0;6.3923,9.2583,0;5.3923,9.2583,0;.0801,14.3253,0;-.4199,15.1913,0;5.3923,11.2583,0;6.3923,11.2583,0;-1.2859,14.6913,0;-.7859,13.8253,0;6.3923,10.2583,0;5.3923,10.2583,0;-5.1651,7.4103,0;-6.0311,6.9103,0;-6.5311,7.7763,0;-5.6651,8.2763,0;-3.884,12.1913,0;-3.384,11.3253,0;-5.116,10.3253,0;-5.616,11.1913,0;-4.75,11.6913,0;-8.0981,10.6244,0;
DuplicatesChEBI189959_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189959_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189959_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189959_s0_p0.sdf