CompChem-Database: details for selected entry

ChEBI188337_s0 (102682)

FormulaC48H88NO7P
MW822.2
InChIKeyUWNFEVACEPZILS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds145
Rotat_Bonds44
Unbranched_Chain22
Chiral_Centers1
ONatoms8
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP13.68
logP14.0656
PSA101.1
MR247.22
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-422.33654
PM7_Total_Energy_ev-9514.82574
PM7_Electronic_Energy_ev-145035.8318
PM7_Dipole_Debye14.1269
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.982
PM7_LUMO_Energy_ev-0.457
PM7_COSMO_Area_square_ang695.36
PM7_COSMO_Volue_cubic_ang1215.5
PM7_Electron_Affinity_ev0.457
PM7_Ionization_Energy_ev7.982
PM7_Energy_Gap_ev7.525
PM7_Global_Hardness_ev3.7625
PM7_Global_Softness_ev0.26578073089701
PM7_Chemical_Potential_ev-4.2195
PM7_Electronigativity_ev4.2195
PM7_Back_Donation_Energy_ev-0.940625
PM7_Electrophilicity_ev2.366004019933555
OPENEYE_Name[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-[(~{Z})-icos-1-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C48H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,33,35,40,43,47H,6-14,16,18-20,22,24-26,28,30-32,34,36-39,41-42,44-46H2,1-5H3
InChI_3D1S/C48H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,33,35,40,43,47H,6-14,16,18-20,22,24-26,28,30-32,34,36-39,41-42,44-46H2,1-5H3/p+1/b17-15-,23-21-,29-27-,35-33-,43-40-/t47-/m1/s1
AuxInfo1/0/N:13,12,14,15,16,25,24,30,29,32,27,34,21,36,8,38,6,40,19,42,4,43,2,41,17,39,1,37,3,35,18,33,5,31,7,28,20,22,26,9,23,44,10,45,46,47,48,11,49,51,50,52,53,55,56,54,57/E:(3,4,5)(51,52)/CRV:49+1,51-1/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s12;s13;s20s23;s21;s22;s24s27;s25;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;s44;;;s46s47;s14s15s16s44;;d11;;s10s46;s11s48;s45;s47;s50d52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;-6.366,-6.0981,0;-6.366,-5.0981,0;-4,-3.4641,0;7,3.4641,0;9.2224,-15.0981,0;-5.5,5.4019,0;-6.5,4.4019,0;-4.5,4.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;-5.5,-6.5981,0;-3,-3.4641,0;6,3.4641,0;8.3564,-14.5981,0;-2,-3.4641,0;4,3.4641,0;-4.634,-7.0981,0;5,3.4641,0;7.4904,-14.0981,0;-3.7679,-7.5981,0;6.6244,-13.5981,0;-2.9019,-8.0981,0;5.7583,-13.0981,0;-2.0359,-8.5981,0;4.8923,-12.5981,0;-1.1699,-9.0981,0;4.0263,-12.0981,0;-.3038,-9.5981,0;3.1603,-11.5981,0;.5622,-10.0981,0;2.2942,-11.0981,0;1.4282,-10.5981,0;-5.5,3.4019,0;-5.5,2.4019,0;-5.5,-3.5981,0;-5.5,-1.5981,0;-5.5,-2.5981,0;-5.5,4.4019,0;-4.5,.4019,0;-4.5,-4.3301,0;-6.5,.4019,0;-5.5,-4.5981,0;-4.5,-2.5981,0;-5.5,1.4019,0;-5.5,-.5981,0;-5.5,.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-6.799,-6.3481,0;-6.799,-4.8481,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;9.4724,-14.6651,0;8.9724,-15.5311,0;9.6554,-15.3481,0;-5,5.4019,0;-6,5.4019,0;-5.5,5.9019,0;-6.5,4.9019,0;-6.5,3.9019,0;-7,4.4019,0;-4.5,3.9019,0;-4.5,4.9019,0;-4,4.4019,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;-5.25,-6.1651,0;-5.75,-7.0311,0;-3,-3.9641,0;-3,-2.9641,0;6,3.9641,0;6,2.9641,0;8.1064,-15.0311,0;8.6064,-14.1651,0;-2,-2.9641,0;-2,-3.9641,0;4,2.9641,0;4,3.9641,0;-4.384,-6.6651,0;-4.884,-7.5311,0;5,3.9641,0;5,2.9641,0;7.2404,-14.5311,0;7.7404,-13.6651,0;-3.5179,-7.1651,0;-4.0179,-8.0311,0;6.3744,-14.0311,0;6.8744,-13.1651,0;-2.6519,-7.6651,0;-3.1519,-8.5311,0;5.5083,-13.5311,0;6.0083,-12.6651,0;-1.7859,-8.1651,0;-2.2859,-9.0311,0;4.6423,-13.0311,0;5.1423,-12.1651,0;-.9199,-8.6651,0;-1.4199,-9.5311,0;3.7763,-12.5311,0;4.2763,-11.6651,0;-.0538,-9.1651,0;-.5538,-10.0311,0;2.9103,-12.0311,0;3.4103,-11.1651,0;.8122,-9.6651,0;.3122,-10.5311,0;2.0442,-11.5311,0;2.5442,-10.6651,0;1.6782,-10.1651,0;1.1782,-11.0311,0;-5,3.4019,0;-6,3.4019,0;-6,2.4019,0;-5,2.4019,0;-6,-3.5981,0;-5,-3.5981,0;-5,-1.5981,0;-6,-1.5981,0;-6,-2.5981,0;
DuplicatesChEBI188337_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188337_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188337_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188337_s0.sdf