CompChem-Database: details for selected entry

ChEBI183117_s0 (97974)

FormulaC44H89N2O6P
MW773.17
InChIKeyDZDNLWWCTCDASI-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds142
Rotat_Bonds44
Unbranched_Chain22
Chiral_Centers2
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP13.63
logP12.7519
PSA114.9
MR231.681
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-440.77733
PM7_Total_Energy_ev-8930.82105
PM7_Electronic_Energy_ev-103729.88941
PM7_Dipole_Debye18.95757
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.626
PM7_LUMO_Energy_ev-0.933
PM7_COSMO_Area_square_ang935.95
PM7_COSMO_Volue_cubic_ang1112.55
PM7_Electron_Affinity_ev0.933
PM7_Ionization_Energy_ev7.626
PM7_Energy_Gap_ev6.693
PM7_Global_Hardness_ev3.3465
PM7_Global_Softness_ev0.29881966233378154
PM7_Chemical_Potential_ev-4.2795
PM7_Electronigativity_ev4.2795
PM7_Back_Donation_Energy_ev-0.836625
PM7_Electrophilicity_ev2.7363096145226358
OPENEYE_Name[(~{E},2~{S},3~{S})-3-hydroxy-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/CCCCCCCCCCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C44H89N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/f/h45H
InChI_3D1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/p+1/b37-35+/t42-,43-/m0/s1
AuxInfo1/2/N:5,4,6,7,8,12,11,16,15,20,19,24,23,28,27,30,25,32,34,36,38,39,37,35,33,31,21,29,17,26,13,22,9,18,1,14,2,10,40,41,42,44,43,3,45,46,50,48,47,49,51,52,53/E:(3,4,5)(49,50)/F:m/E:m/CRV:46+1,49-1/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;s40;;s2;s42s43;s3s44;s6s7s8s40;;d3;;s43;s41;s42;s47d49s51s52;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;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;s44;s45;s50;/rC:;-.5,-.866,0;-.366,-4.0981,0;-5.5,9.5263,0;-19.4186,-15.0981,0;4.5,-9.5263,0;4.866,-8.1603,0;3.134,-9.1603,0;-.5,.866,0;-1.2321,-4.5981,0;-5,8.6603,0;-18.5526,-14.5981,0;-1,1.7321,0;-2.0981,-5.0981,0;-4.5,7.7942,0;-17.6865,-14.0981,0;-1.5,2.5981,0;-2.9641,-5.5981,0;-4,6.9282,0;-16.8205,-13.5981,0;-2,3.4641,0;-3.8301,-6.0981,0;-3.5,6.0622,0;-15.9545,-13.0981,0;-2.5,4.3301,0;-4.6962,-6.5981,0;-3,5.1962,0;-15.0885,-12.5981,0;-5.5622,-7.0981,0;-14.2224,-12.0981,0;-6.4282,-7.5981,0;-13.3564,-11.5981,0;-7.2942,-8.0981,0;-12.4904,-11.0981,0;-8.1603,-8.5981,0;-11.6244,-10.5981,0;-9.0263,-9.0981,0;-10.7583,-10.0981,0;-9.8923,-9.5981,0;3.5,-7.7942,0;3,-6.9282,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-.366,-3.0981,0;4,-8.6603,0;2.866,-4.6962,0;.5,-4.5981,0;1.134,-5.6962,0;.866,-1.2321,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-5.933,9.2763,0;-5.067,9.7763,0;-5.75,9.9593,0;-19.6686,-14.665,0;-19.1686,-15.5311,0;-19.8516,-15.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;5.116,-8.5933,0;4.616,-7.7272,0;5.299,-7.9103,0;2.884,-8.7272,0;3.384,-9.5933,0;2.701,-9.4103,0;-.933,.616,0;-.067,1.116,0;-.9821,-5.0311,0;-1.4821,-4.1651,0;-4.567,8.9103,0;-5.433,8.4103,0;-18.3026,-15.0311,0;-18.8026,-14.165,0;-1.433,1.4821,0;-.567,1.9821,0;-1.8481,-5.5311,0;-2.3481,-4.6651,0;-4.067,8.0442,0;-4.933,7.5442,0;-17.4365,-14.5311,0;-17.9365,-13.6651,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.7141,-6.0311,0;-3.2141,-5.1651,0;-3.567,7.1782,0;-4.433,6.6782,0;-16.5705,-14.0311,0;-17.0705,-13.1651,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5801,-6.5311,0;-4.0801,-5.6651,0;-3.067,6.3122,0;-3.933,5.8122,0;-15.7045,-13.5311,0;-16.2045,-12.6651,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.4462,-7.0311,0;-4.9462,-6.1651,0;-2.567,5.4462,0;-3.433,4.9462,0;-14.8385,-13.0311,0;-15.3385,-12.1651,0;-5.3122,-7.5311,0;-5.8122,-6.6651,0;-14.4724,-11.6651,0;-13.9724,-12.5311,0;-6.1782,-8.0311,0;-6.6782,-7.1651,0;-13.6064,-11.1651,0;-13.1064,-12.0311,0;-7.0442,-8.5311,0;-7.5442,-7.6651,0;-12.7404,-10.6651,0;-12.2404,-11.5311,0;-7.9103,-9.0311,0;-8.4103,-8.1651,0;-11.8744,-10.1651,0;-11.3744,-11.0311,0;-8.7763,-9.5311,0;-9.2763,-8.6651,0;-11.0083,-9.6651,0;-10.5083,-10.5311,0;-9.6423,-10.0311,0;-10.1423,-9.1651,0;3.933,-7.5442,0;3.067,-8.0442,0;2.567,-7.1782,0;3.433,-6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;.933,-2.3481,0;-.799,-2.8481,0;1.299,-1.4821,0;
DuplicatesChEBI183117_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183117_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183117_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183117_s0.sdf