CompChem-Database: details for selected entry

ChEBI184249_s0_p7 (98981)

FormulaC44H82NO8P
MW784.11
InChIKeyPTJYTNXPOIIRGH-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds136
Rotat_Bonds44
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.81
logP11.8382
PSA145.81
MR230.73
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-511.00486
PM7_Total_Energy_ev-9239.94842
PM7_Electronic_Energy_ev-131221.75838
PM7_Dipole_Debye7.07144
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.161
PM7_LUMO_Energy_ev0.373
PM7_COSMO_Area_square_ang702.47
PM7_COSMO_Volue_cubic_ang1114.11
PM7_Electron_Affinity_ev-0.373
PM7_Ionization_Energy_ev9.161
PM7_Energy_Gap_ev9.534
PM7_Global_Hardness_ev4.767
PM7_Global_Softness_ev0.20977554017201594
PM7_Chemical_Potential_ev-4.394
PM7_Electronigativity_ev4.394
PM7_Back_Donation_Energy_ev-1.19175
PM7_Electrophilicity_ev2.025092930564296
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-nonadecanoyloxy-propyl] phosphate
SMILESC(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI1/C44H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,42H,3-10,12,14-16,18,20-22,24,26-41,45H2,1-2H3,(H,48,49)/f/h45H
InChI_3D1S/C44H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,42H,3-10,12,14-16,18,20-22,24,26-41,45H2,1-2H3,(H,48,49)/p+1/b13-11-,19-17-,25-23-/t42-/m1/s1
AuxInfo1/1/N:9,10,17,18,23,24,19,28,13,30,5,32,3,34,11,36,1,38,2,39,12,37,4,35,6,33,14,31,20,29,25,26,27,21,22,15,16,40,41,42,43,44,7,8,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21;s22s25;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;s40;;;s42s43;s40;d7;d8;;;s7s42;s8s44;s41;s43;d48s49s52s53;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;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;s45;s45;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.366,-3.366,0;-10,-1.7321,0;4.5,2.5981,0;-12.366,-21.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-12.366,-20.366,0;1.5,2.5981,0;-5,-1.7321,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-12.366,-19.366,0;-6,-1.7321,0;-12.366,-6.366,0;-7,-1.7321,0;-12.366,-18.366,0;-12.366,-7.366,0;-12.366,-17.366,0;-12.366,-8.366,0;-12.366,-16.366,0;-12.366,-9.366,0;-12.366,-15.366,0;-12.366,-10.366,0;-12.366,-14.366,0;-12.366,-11.366,0;-12.366,-13.366,0;-12.366,-12.366,0;-11.5,5.134,0;-11.5,4.134,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-11.5,6.134,0;-13.232,-2.866,0;-10.5,-2.5981,0;-10.5,2.134,0;-12.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,3.134,0;-11.5,1.134,0;-11.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12.866,-21.366,0;-11.866,-21.366,0;-12.366,-21.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11.866,-20.366,0;-12.866,-20.366,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11.866,-19.366,0;-12.866,-19.366,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11.866,-18.366,0;-12.866,-18.366,0;-12.866,-7.366,0;-11.866,-7.366,0;-11.866,-17.366,0;-12.866,-17.366,0;-12.866,-8.366,0;-11.866,-8.366,0;-11.866,-16.366,0;-12.866,-16.366,0;-12.866,-9.366,0;-11.866,-9.366,0;-11.866,-15.366,0;-12.866,-15.366,0;-12.866,-10.366,0;-11.866,-10.366,0;-11.866,-14.366,0;-12.866,-14.366,0;-12.866,-11.366,0;-11.866,-11.366,0;-11.866,-13.366,0;-12.866,-13.366,0;-12.866,-12.366,0;-11.866,-12.366,0;-11,5.134,0;-12,5.134,0;-12,4.134,0;-11,4.134,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-11,6.134,0;-12,6.134,0;-11.5,6.634,0;
DuplicatesChEBI184249_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184249_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184249_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184249_s0_p7.sdf