CompChem-Database: details for selected entry

ChEBI184173_s0 (98903)

FormulaC48H84NO7P
MW818.17
InChIKeyMSCFBKZUOGKJNH-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds141
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers1
ONatoms8
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP11.97
logP13.6176
PSA101.1
MR246.272
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-368.54424
PM7_Total_Energy_ev-9459.39632
PM7_Electronic_Energy_ev-138499.24255
PM7_Dipole_Debye16.37074
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.118
PM7_LUMO_Energy_ev-0.715
PM7_COSMO_Area_square_ang715.69
PM7_COSMO_Volue_cubic_ang1249.43
PM7_Electron_Affinity_ev0.715
PM7_Ionization_Energy_ev8.118
PM7_Energy_Gap_ev7.403
PM7_Global_Hardness_ev3.7015
PM7_Global_Softness_ev0.270160745643658
PM7_Chemical_Potential_ev-4.4165
PM7_Electronigativity_ev4.4165
PM7_Back_Donation_Energy_ev-0.925375
PM7_Electrophilicity_ev2.6348064635958397
OPENEYE_Name[(2~{S})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC=CCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCC/C=CO[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25-26,29,31,35,37,40,43,47H,6-13,15,17-19,24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3
InChI_3D1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25-26,29,31,35,37,40,43,47H,6-13,15,17-19,24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3/p+1/b16-14-,22-20-,23-21-,26-25-,31-29-,37-35-,43-40-/t47-/m0/s1
AuxInfo1/0/N:16,17,18,19,20,31,32,37,38,33,42,26,43,10,40,8,35,24,28,6,12,4,11,22,2,1,21,27,3,34,5,39,23,41,7,36,9,29,25,13,30,44,14,45,46,47,48,15,49,51,50,52,53,54,55,56,57/E:(3,4,5)(51,52)/CRV:49+1,51-1/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;w13;;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s15s25;s16;s17;s26;s27;s28;s29;s31s33;s32;s34;s35;s36s39;s38;s40s42;;s44;;;s46s47;s18s19s20s44;;d15;;s14s48;s15s46;s45;s47;s50d52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;2,-5.1962,0;4.1603,6.5263,0;5.0263,7.0263,0;-1.9019,10.0263,0;-2.7679,9.5263,0;-2.5,7.7942,0;4.5,-9.5263,0;11.9545,3.0263,0;-9.5981,12.3564,0;-8.232,11.9904,0;-9.232,13.7224,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;2.5,-6.0622,0;3.2942,7.0263,0;5.8923,6.5263,0;-1.0359,9.5263,0;-2,6.9282,0;4,-8.6603,0;11.0885,3.5263,0;3,-6.9282,0;2.4282,7.5263,0;6.7583,6.0263,0;-.1699,9.0263,0;3.5,-7.7942,0;10.2224,4.0263,0;1.5622,8.0263,0;7.6244,5.5263,0;.6962,8.5263,0;9.3564,4.5263,0;8.4904,5.0263,0;-7.866,13.3564,0;-7,13.8564,0;-4,8.6603,0;-5,10.3923,0;-4.5,9.5263,0;-8.732,12.8564,0;-5.134,12.6244,0;-2,8.6603,0;-6.866,11.6244,0;-3.634,10.0263,0;-3.5,7.7942,0;-6.5,12.9904,0;-5.5,11.2583,0;-6,12.1244,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;.75,-5.6292,0;-.5,5.1962,0;2.25,-4.7631,0;4.1603,6.0263,0;5.0263,7.5263,0;-1.9019,10.5263,0;-2.7679,9.0263,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;11.7045,2.5933,0;12.2045,3.4593,0;12.3875,2.7763,0;-9.8481,12.7894,0;-9.3481,11.9234,0;-10.0311,12.1064,0;-8.6651,11.7404,0;-7.799,12.2404,0;-7.982,11.5574,0;-8.799,13.9724,0;-9.6651,13.4724,0;-9.482,14.1554,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;-1.933,5.8122,0;-1.067,6.3122,0;2.067,-6.3122,0;2.933,-5.8122,0;3.5442,7.4593,0;3.0442,6.5933,0;5.6423,6.0933,0;6.1423,6.9593,0;-1.2859,9.0933,0;-.7859,9.9593,0;-1.567,7.1782,0;-2.433,6.6782,0;4.433,-8.4103,0;3.567,-8.9103,0;11.3385,3.9593,0;10.8385,3.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;2.6782,7.9593,0;2.1782,7.0933,0;6.5083,5.5933,0;7.0083,6.4593,0;-.4199,8.5933,0;.0801,9.4593,0;3.933,-7.5442,0;3.067,-8.0442,0;10.4724,4.4593,0;9.9724,3.5933,0;1.8122,8.4593,0;1.3122,7.5933,0;7.3744,5.0933,0;7.8744,5.9593,0;.4462,8.0933,0;.9462,8.9593,0;9.6064,4.9593,0;9.1064,4.0933,0;8.2404,4.5933,0;8.7404,5.4593,0;-8.116,13.7894,0;-7.616,12.9234,0;-7.25,14.2894,0;-6.567,14.1064,0;-3.567,8.9103,0;-4.433,8.4103,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.933,9.2763,0;
DuplicatesChEBI184173_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184173_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184173_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184173_s0.sdf