CompChem-Database: details for selected entry

ChEBI187957_s0 (102322)

FormulaC44H84NO8P
MW786.12
InChIKeyAHTZADNQKIFVAB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds138
Rotat_Bonds43
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.61
logP12.3562
PSA118.17
MR229.614
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-504.71771
PM7_Total_Energy_ev-9266.89042
PM7_Electronic_Energy_ev-121795.75326
PM7_Dipole_Debye19.26819
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.179
PM7_LUMO_Energy_ev-0.713
PM7_COSMO_Area_square_ang794.86
PM7_COSMO_Volue_cubic_ang1073.24
PM7_Electron_Affinity_ev0.713
PM7_Ionization_Energy_ev8.179
PM7_Energy_Gap_ev7.466
PM7_Global_Hardness_ev3.733
PM7_Global_Softness_ev0.2678810608090008
PM7_Chemical_Potential_ev-4.446
PM7_Electronigativity_ev4.446
PM7_Back_Donation_Energy_ev-0.93325
PM7_Electrophilicity_ev2.6475912135012054
OPENEYE_Name[(2~{R})-2,3-bis[[(~{Z})-octadec-15-enoyl]oxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC=CCC)CC
Canonical_SMILESCC/C=CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC/C=CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,42H,6-7,12-41H2,1-5H3
InChI_3D1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,42H,6-7,12-41H2,1-5H3/p+1/b10-8-,11-9-/t42-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,12,13,1,2,3,4,14,15,18,19,22,23,26,27,30,31,34,35,38,39,36,37,32,33,28,29,24,25,20,21,16,17,40,41,42,43,44,5,6,45,47,48,46,49,50,52,53,51,54/E:(3,4,5)(48,49)/CRV:45+1,48-1/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s7;s2s8;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s36;s35s37;;s40;;;s42s43;s9s10s11s40;;d5;d6;;s5s42;s6s44;s41;s43;s46d49s52s53;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;/rC:;-5.3564,-22.7224,0;-.5,-.866,0;-4.4904,-23.2224,0;6.5,-12.9904,0;7.634,-16.2224,0;-1,1.7321,0;-5.3564,-20.7224,0;15.4282,-10.7224,0;15.0622,-12.0885,0;14.0622,-10.3564,0;-.5,.866,0;-5.3564,-21.7224,0;0,-1.7321,0;-3.6244,-22.7224,0;6,-12.1244,0;6.7679,-16.7224,0;.5,-2.5981,0;-2.7583,-22.2224,0;5.5,-11.2583,0;5.9019,-17.2224,0;1,-3.4641,0;-1.8923,-21.7224,0;5,-10.3923,0;5.0359,-17.7224,0;1.5,-4.3301,0;-1.0263,-21.2224,0;4.5,-9.5263,0;4.1699,-18.2224,0;2,-5.1962,0;-.1603,-20.7224,0;4,-8.6603,0;3.3038,-18.7224,0;2.5,-6.0622,0;.7058,-20.2224,0;3.5,-7.7942,0;2.4378,-19.2224,0;3,-6.9282,0;1.5718,-19.7224,0;13.6961,-11.7224,0;12.8301,-12.2224,0;8,-13.8564,0;9.366,-14.2224,0;8.5,-14.7224,0;14.5622,-11.2224,0;10.5981,-12.3564,0;6,-13.8564,0;8.5,-16.7224,0;11.5981,-14.0885,0;7.5,-12.9904,0;7.634,-15.2224,0;11.9641,-12.7224,0;10.232,-13.7224,0;11.0981,-13.2224,0;.5,0,0;-5.7894,-22.9724,0;-1,-.866,0;-4.4904,-23.7224,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-4.8564,-20.7224,0;-5.8564,-20.7224,0;-5.3564,-20.2224,0;15.1782,-10.2894,0;15.6782,-11.1555,0;15.8612,-10.4724,0;15.4952,-11.8385,0;14.6292,-12.3385,0;15.3122,-12.5215,0;13.6292,-10.6064,0;14.4952,-10.1064,0;13.8122,-9.9234,0;-.067,1.116,0;-.933,.616,0;-4.8564,-21.7224,0;-5.8564,-21.7224,0;.433,-1.4821,0;-.433,-1.9821,0;-3.8744,-22.2894,0;-3.3744,-23.1555,0;5.567,-12.3744,0;6.433,-11.8744,0;7.0179,-17.1555,0;6.5179,-16.2894,0;.933,-2.3481,0;.067,-2.8481,0;-3.0083,-21.7894,0;-2.5083,-22.6555,0;5.067,-11.5083,0;5.933,-11.0083,0;6.1519,-17.6555,0;5.6519,-16.7894,0;1.433,-3.2141,0;.567,-3.7141,0;-2.1423,-21.2894,0;-1.6423,-22.1555,0;4.567,-10.6423,0;5.433,-10.1423,0;5.2859,-18.1555,0;4.7859,-17.2894,0;1.933,-4.0801,0;1.067,-4.5801,0;-1.2763,-20.7894,0;-.7763,-21.6555,0;4.067,-9.7763,0;4.933,-9.2763,0;4.4199,-18.6555,0;3.9199,-17.7894,0;2.433,-4.9462,0;1.567,-5.4462,0;-.4103,-20.2894,0;.0897,-21.1555,0;3.567,-8.9103,0;4.433,-8.4103,0;3.5538,-19.1555,0;3.0538,-18.2894,0;2.933,-5.8122,0;2.067,-6.3122,0;.4558,-19.7894,0;.9558,-20.6555,0;3.067,-8.0442,0;3.933,-7.5442,0;2.6878,-19.6555,0;2.1878,-18.7894,0;3.433,-6.6782,0;2.567,-7.1782,0;1.3218,-19.2894,0;1.8218,-20.1555,0;13.4461,-11.2894,0;13.9461,-12.1555,0;13.0801,-12.6555,0;12.5801,-11.7894,0;7.567,-14.1064,0;8.433,-13.6064,0;9.116,-13.7894,0;9.616,-14.6555,0;8.75,-15.1555,0;
DuplicatesChEBI187957_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187957_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187957_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187957_s0.sdf