CompChem-Database: details for selected entry

ChEBI185163_s0_p0 (99822)

FormulaC49H80NO8P
MW842.15
InChIKeyNKVSHDDWYXEVGI-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds138
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.5
logP12.9842
PSA121.41
MR250.852
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-401.43445
PM7_Total_Energy_ev-9823.90879
PM7_Electronic_Energy_ev-143092.29421
PM7_Dipole_Debye4.00991
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.926
PM7_LUMO_Energy_ev-0.329
PM7_COSMO_Area_square_ang732.3
PM7_COSMO_Volue_cubic_ang1202.82
PM7_Electron_Affinity_ev0.329
PM7_Ionization_Energy_ev8.926
PM7_Energy_Gap_ev8.597
PM7_Global_Hardness_ev4.2985
PM7_Global_Softness_ev0.23263929277654996
PM7_Chemical_Potential_ev-4.6275
PM7_Electronigativity_ev4.6275
PM7_Back_Donation_Energy_ev-1.074625
PM7_Electrophilicity_ev2.4908405548447132
OPENEYE_Name[(1~{S})-1-[[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxymethyl]-2-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-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)CCCC=CCC=CCC=CCCCCCCCC)COP(=O)(O)OCCN(C)C
Canonical_SMILESCCCCCCCC/C=CC/C=CC/C=CCCCC(=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/C49H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19-22,24,26-27,29-30,32-33,35-36,38,47H,5-6,8,10-12,14,16-18,23,25,28,31,34,37,39-46H2,1-4H3,(H,53,54)/f/h53H
InChI_3D1S/C49H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19-22,24,26-27,29-30,32-33,35-36,38,47H,5-6,8,10-12,14,16-18,23,25,28,31,34,37,39-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,21-19-,22-20-,26-24-,29-27-,32-30-,35-33-,38-36-/t47-/m0/s1
AuxInfo1/1/N:21,22,23,24,32,38,15,41,11,43,28,44,7,42,5,40,26,35,3,18,1,14,25,2,31,4,10,27,9,6,30,8,13,29,17,12,34,16,39,33,36,37,45,46,47,48,49,19,20,50,51,52,53,54,55,57,58,56,59/E:(3,4)(53,54)/F:21,22,23,24,32,38,15,41,11,43,28,44,7,42,5,40,26,35,3,18,1,14,25,2,31,4,10,27,9,6,30,8,13,29,17,12,34,16,39,33,36,37,45,46,47,48,49,19,20,50,51,52,54,53,55,57,58,56,59/E:(3,4)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19;s20s33;s22;s34s36;s35;s38;s40;s41;s42s43;;s45;;;s47s48;s23s24s45;d19;d20;;;s19s47;s20s49;s46;s48;d53s54s57s58;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;s47;s48;s48;s49;s54;/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;3.2942,15.7583,0;4.1603,15.2583,0;-5,-1.7321,0;-2,6.9282,0;1.5622,14.7583,0;4.1603,13.2583,0;-5.5,-2.5981,0;-1.5,7.7942,0;.6962,15.2583,0;5.0263,12.7583,0;-2.7679,13.2583,0;-3,10.3923,0;-4.5,-4.3301,0;5.0263,4.7583,0;-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;2.4282,15.2583,0;4.1603,14.2583,0;-5,-3.4641,0;-2,8.6603,0;-.1699,14.7583,0;5.0263,11.7583,0;-1.9019,13.7583,0;-2.5,9.5263,0;5.0263,5.7583,0;-1.0359,14.2583,0;5.0263,10.7583,0;5.0263,6.7583,0;5.0263,9.7583,0;5.0263,7.7583,0;5.0263,8.7583,0;-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;3.2942,16.2583,0;4.5933,15.5083,0;-5.25,-1.299,0;-2.5,6.9282,0;1.5622,14.2583,0;3.7272,13.0083,0;-6,-2.5981,0;-1,7.7942,0;.6962,15.7583,0;5.4593,13.0083,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;4.5263,4.7583,0;5.5263,4.7583,0;5.0263,4.2583,0;-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;2.6782,14.8253,0;2.1782,15.6913,0;3.6603,14.2583,0;4.6603,14.2583,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.433,8.4103,0;-1.567,8.9103,0;.0801,14.3253,0;-.4199,15.1913,0;4.5263,11.7583,0;5.5263,11.7583,0;-2.1519,14.1913,0;-1.6519,13.3253,0;-2.067,9.7763,0;-2.933,9.2763,0;5.5263,5.7583,0;4.5263,5.7583,0;-.7859,13.8253,0;-1.2859,14.6913,0;4.5263,10.7583,0;5.5263,10.7583,0;5.5263,6.7583,0;4.5263,6.7583,0;4.5263,9.7583,0;5.5263,9.7583,0;5.5263,7.7583,0;4.5263,7.7583,0;4.5263,8.7583,0;5.5263,8.7583,0;-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;
DuplicatesChEBI185163_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185163_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185163_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185163_s0_p0.sdf