CompChem-Database: details for selected entry

ChEBI189848_s0 (103975)

FormulaC42H76NO8P
MW754.04
InChIKeyOTAOWKWQWVDLPA-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds128
Rotat_Bonds41
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.76
logP10.3952
PSA134.78
MR220.737
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-458.41787
PM7_Total_Energy_ev-8912.04785
PM7_Electronic_Energy_ev-107753.01244
PM7_Dipole_Debye10.05089
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.152
PM7_LUMO_Energy_ev0.349
PM7_COSMO_Area_square_ang790.9
PM7_COSMO_Volue_cubic_ang1064.2
PM7_Electron_Affinity_ev-0.349
PM7_Ionization_Energy_ev9.152
PM7_Energy_Gap_ev9.501
PM7_Global_Hardness_ev4.7505
PM7_Global_Softness_ev0.2105041574571098
PM7_Chemical_Potential_ev-4.4015
PM7_Electronigativity_ev4.4015
PM7_Back_Donation_Energy_ev-1.187625
PM7_Electrophilicity_ev2.0390698084412167
OPENEYE_Name[(2~{R})-2,3-bis[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy]propyl] 2-(methylammonio)ethyl phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH2+]C)O
InChI1/C42H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,40,43H,4-11,16-17,22-39H2,1-3H3,(H,46,47)/f/h43H
InChI_3D1S/C42H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,40,43H,4-11,16-17,22-39H2,1-3H3,(H,46,47)/p+1/b14-12-,15-13-,20-18-,21-19-/t40-/m1/s1
AuxInfo1/1/N:11,12,13,22,23,30,31,24,25,16,17,5,6,1,2,14,15,3,4,7,8,18,19,26,27,32,33,36,37,34,35,28,29,20,21,38,39,40,41,42,9,10,43,45,46,44,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s26;s27;s28;s29;s32s34;s33s35;;s38;;;s40s41;s13s38;;d9;d10;;s9s40;s10s42;s39;s41;s44d47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;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;s43;s43;/rC:;4.7583,-12.2942,0;-1,1.7321,0;3.0263,-11.2942,0;-.5,-.866,0;5.6244,-11.7942,0;-2,1.7321,0;2.1603,-11.7942,0;-6,-5.1962,0;-4.768,-7.7942,0;2,-5.1962,0;9.9545,-14.2942,0;-10.5,-14.7224,0;-.5,.866,0;3.8923,-11.7942,0;0,-1.7321,0;6.4904,-12.2942,0;-2.5,.866,0;1.2942,-11.2942,0;-5.5,-4.3301,0;-3.9019,-8.2942,0;1.5,-4.3301,0;9.0885,-13.7942,0;.5,-2.5981,0;7.3564,-12.7942,0;-3,0,0;.4282,-10.7942,0;-5,-3.4641,0;-3.0359,-8.7942,0;1,-3.4641,0;8.2224,-13.2942,0;-3.5,-.866,0;-.4378,-10.2942,0;-4.5,-2.5981,0;-2.1699,-9.2942,0;-4,-1.7321,0;-1.3038,-9.7942,0;-9.5,-12.9904,0;-9,-12.1244,0;-6,-6.9282,0;-7,-8.6603,0;-6.5,-7.7942,0;-10,-13.8564,0;-7.134,-10.8923,0;-7,-5.1962,0;-4.768,-6.7942,0;-8.866,-9.8923,0;-5.5,-6.0622,0;-5.634,-8.2942,0;-8.5,-11.2583,0;-7.5,-9.5263,0;-8,-10.3923,0;.5,0,0;4.7583,-12.7942,0;-.75,2.1651,0;3.0263,-10.7942,0;-1,-.866,0;5.6244,-11.2942,0;-2.25,2.1651,0;2.1603,-12.2942,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.7045,-14.7272,0;10.2045,-13.8612,0;10.3875,-14.5442,0;-10.067,-14.9724,0;-10.933,-14.4724,0;-10.75,-15.1554,0;-.067,1.116,0;-.933,.616,0;4.1423,-11.3612,0;3.6423,-12.2272,0;.433,-1.4821,0;-.433,-1.9821,0;6.2404,-12.7272,0;6.7404,-11.8612,0;-2.067,.616,0;-2.933,1.116,0;1.0442,-11.7272,0;1.5442,-10.8612,0;-5.933,-4.0801,0;-5.067,-4.5801,0;-3.6519,-7.8612,0;-4.1519,-8.7272,0;1.933,-4.0801,0;1.067,-4.5801,0;9.3385,-13.3612,0;8.8385,-14.2272,0;.067,-2.8481,0;.933,-2.3481,0;7.1064,-13.2272,0;7.6064,-12.3612,0;-2.567,-.25,0;-3.433,.25,0;.1782,-11.2272,0;.6782,-10.3612,0;-5.433,-3.2141,0;-4.567,-3.7141,0;-2.7859,-8.3612,0;-3.2859,-9.2272,0;1.433,-3.2141,0;.567,-3.7141,0;8.4724,-12.8612,0;7.9724,-13.7272,0;-3.067,-1.116,0;-3.933,-.616,0;-.6878,-10.7272,0;-.1878,-9.8612,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-1.9199,-8.8612,0;-2.4199,-9.7272,0;-3.567,-1.9821,0;-4.433,-1.482,0;-1.5538,-10.2272,0;-1.0538,-9.3612,0;-9.067,-13.2404,0;-9.933,-12.7404,0;-9.433,-11.8744,0;-8.567,-12.3744,0;-6.433,-6.6782,0;-5.567,-7.1782,0;-6.567,-8.9103,0;-7.433,-8.4103,0;-6.933,-7.5442,0;-10.433,-13.6064,0;-9.567,-14.1064,0;
DuplicatesChEBI189848_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189848_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189848_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189848_s0.sdf