CompChem-Database: details for selected entry

ChEBI184868_s0 (99559)

FormulaC52H98NO8P
MW896.32
InChIKeyNIODVPKQYQPBHO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms161
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds160
Rotat_Bonds50
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP15.9
logP15.253
PSA118.17
MR267.596
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-524.42907
PM7_Total_Energy_ev-10438.85283
PM7_Electronic_Energy_ev-147394.52937
PM7_Dipole_Debye16.27124
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.175
PM7_LUMO_Energy_ev-0.695
PM7_COSMO_Area_square_ang900.52
PM7_COSMO_Volue_cubic_ang1323.35
PM7_Electron_Affinity_ev0.695
PM7_Ionization_Energy_ev8.175
PM7_Energy_Gap_ev7.48
PM7_Global_Hardness_ev3.74
PM7_Global_Softness_ev0.26737967914438504
PM7_Chemical_Potential_ev-4.435
PM7_Electronigativity_ev4.435
PM7_Back_Donation_Energy_ev-0.935
PM7_Electrophilicity_ev2.629575534759358
OPENEYE_Name[(2~{R})-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC
InChI1/C52H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,50H,6-14,16,18-19,24-49H2,1-5H3
InChI_3D1S/C52H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,50H,6-14,16,18-19,24-49H2,1-5H3/p+1/b17-15-,22-20-,23-21-/t50-/m1/s1
AuxInfo1/0/N:10,9,11,12,13,22,21,30,29,36,23,38,15,32,3,25,1,17,14,5,2,6,4,18,26,33,39,16,43,24,45,31,47,37,46,42,44,40,41,34,35,27,28,19,20,48,49,50,51,52,7,8,53,55,56,54,57,58,60,61,59,62/E:(3,4,5)(56,57)/CRV:53+1,56-1/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s26;s27;s28;s30;s31;s32s36;s33;s34;s35;s37s40;s39;s41;s43;s44;s45s46;;s48;;;s50s51;s11s12s13s48;;d7;d8;;s7s50;s8s52;s49;s51;s54d57s60s61;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-22.8564,-.6603,0;-21.9904,-.1603,0;-7,-6.9282,0;-9.866,-7.1603,0;2,-5.1962,0;-22.8564,-8.6603,0;-8.9019,-14.4904,0;-9.2679,-13.1244,0;-10.2679,-14.8564,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-22.8564,-1.6603,0;-21.1244,-.6603,0;-6.5,-6.0622,0;-10.732,-6.6603,0;1.5,-4.3301,0;-22.8564,-7.6603,0;.5,-2.5981,0;-3,0,0;-22.8564,-2.6603,0;-20.2583,-1.1603,0;-6,-5.1962,0;-11.5981,-6.1603,0;1,-3.4641,0;-22.8564,-6.6603,0;-3.5,-.866,0;-22.8564,-3.6603,0;-19.3923,-1.6603,0;-5.5,-4.3301,0;-12.4641,-5.6603,0;-22.8564,-5.6603,0;-4,-1.7321,0;-22.8564,-4.6603,0;-18.5263,-2.1603,0;-5,-3.4641,0;-13.3301,-5.1603,0;-4.5,-2.5981,0;-17.6603,-2.6603,0;-14.1961,-4.6603,0;-16.7942,-3.1603,0;-15.0622,-4.1603,0;-15.9282,-3.6603,0;-10.634,-13.4904,0;-11.5,-12.9904,0;-8.5,-7.7942,0;-9.5,-9.5263,0;-9,-8.6603,0;-9.7679,-13.9904,0;-11.366,-10.7583,0;-6.5,-7.7942,0;-9,-6.6603,0;-9.634,-11.7583,0;-8,-6.9282,0;-9.866,-8.1603,0;-11,-12.1244,0;-10,-10.3923,0;-10.5,-11.2583,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;-23.2894,-.4103,0;-21.9904,.3397,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-22.3564,-8.6603,0;-23.3564,-8.6603,0;-22.8564,-9.1603,0;-9.1519,-14.9234,0;-8.6519,-14.0574,0;-8.4689,-14.7404,0;-8.8349,-13.3744,0;-9.701,-12.8744,0;-9.0179,-12.6913,0;-10.701,-14.6064,0;-9.8349,-15.1064,0;-10.5179,-15.2894,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,1.116,0;-2.067,.616,0;-22.3564,-1.6603,0;-23.3564,-1.6603,0;-21.3744,-1.0933,0;-20.8744,-.2272,0;-6.067,-6.3122,0;-6.933,-5.8122,0;-10.482,-6.2272,0;-10.982,-7.0933,0;1.933,-4.0801,0;1.067,-4.5801,0;-23.3564,-7.6603,0;-22.3564,-7.6603,0;.067,-2.8481,0;.933,-2.3481,0;-3.433,.25,0;-2.567,-.25,0;-22.3564,-2.6603,0;-23.3564,-2.6603,0;-20.5083,-1.5933,0;-20.0083,-.7272,0;-5.567,-5.4462,0;-6.433,-4.9462,0;-11.3481,-5.7272,0;-11.8481,-6.5933,0;1.433,-3.2141,0;.567,-3.7141,0;-23.3564,-6.6603,0;-22.3564,-6.6603,0;-3.933,-.616,0;-3.067,-1.116,0;-22.3564,-3.6603,0;-23.3564,-3.6603,0;-19.6423,-2.0933,0;-19.1423,-1.2272,0;-5.067,-4.5801,0;-5.933,-4.0801,0;-12.2141,-5.2272,0;-12.7141,-6.0933,0;-23.3564,-5.6603,0;-22.3564,-5.6603,0;-4.433,-1.4821,0;-3.567,-1.9821,0;-22.3564,-4.6603,0;-23.3564,-4.6603,0;-18.7763,-2.5933,0;-18.2763,-1.7272,0;-4.567,-3.7141,0;-5.433,-3.2141,0;-13.0801,-4.7272,0;-13.5801,-5.5933,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-17.9103,-3.0933,0;-17.4103,-2.2272,0;-13.9461,-4.2272,0;-14.4461,-5.0933,0;-17.0442,-3.5933,0;-16.5442,-2.7272,0;-14.8122,-3.7272,0;-15.3122,-4.5933,0;-16.1782,-4.0933,0;-15.6782,-3.2272,0;-10.884,-13.9234,0;-10.384,-13.0574,0;-11.933,-12.7404,0;-11.75,-13.4234,0;-8.067,-8.0442,0;-8.933,-7.5442,0;-9.933,-9.2763,0;-9.067,-9.7763,0;-8.567,-8.9103,0;
DuplicatesChEBI184868_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184868_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184868_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184868_s0.sdf