CompChem-Database: details for selected entry

ChEBI184654_s0_p7 (99353)

FormulaC50H94NO8P
MW868.27
InChIKeyINBBJEQVPARZML-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds154
Rotat_Bonds50
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP15.37
logP13.74
PSA134.78
MR259.667
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-529.84084
PM7_Total_Energy_ev-10139.51542
PM7_Electronic_Energy_ev-132396.13534
PM7_Dipole_Debye8.09741
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.128
PM7_LUMO_Energy_ev0.312
PM7_COSMO_Area_square_ang893.16
PM7_COSMO_Volue_cubic_ang1266.77
PM7_Electron_Affinity_ev-0.312
PM7_Ionization_Energy_ev9.128
PM7_Energy_Gap_ev9.44
PM7_Global_Hardness_ev4.72
PM7_Global_Softness_ev0.211864406779661
PM7_Chemical_Potential_ev-4.408
PM7_Electronigativity_ev4.408
PM7_Back_Donation_Energy_ev-1.18
PM7_Electrophilicity_ev2.0583118644067797
OPENEYE_Name[(2~{S})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-[(~{Z})-tetracos-15-enoyl]oxy-propyl] 2-(methylammonio)ethyl phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[NH2+]C
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH2+]C)O
InChI1/C50H94NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,48,51H,4-12,14,16-17,22-47H2,1-3H3,(H,54,55)/f/h51H
InChI_3D1S/C50H94NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,48,51H,4-12,14,16-17,22-47H2,1-3H3,(H,54,55)/p+1/b15-13-,20-18-,21-19-/t48-/m0/s1
AuxInfo1/1/N:10,9,11,20,19,28,27,34,21,36,13,30,3,23,1,15,12,5,2,6,4,16,24,31,37,14,41,43,22,45,29,44,35,42,40,38,39,32,33,25,26,17,18,46,47,48,49,50,7,8,51,52,53,54,55,56,58,59,57,60/E:(54,55)/F:m/E:m/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25;s26;s28;s29;s30s34;s31;s32;s33;s35s39;s37;s38;s41;s42;s43s44;;s46;;;s48s49;s11s46;d7;d8;;;s7s48;s8s50;s47;s49;d54s55s58s59;s1;s2;s3;s4;s5;s6;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11,18.7321,0;11.866,18.2321,0;11.866,4.2321,0;9.5,2.5981,0;2,-5.1962,0;11,26.7321,0;11,-6.2679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11,19.7321,0;11.866,17.2321,0;11.866,5.2321,0;8.5,2.5981,0;1.5,-4.3301,0;11,25.7321,0;.5,-2.5981,0;1.5,2.5981,0;11,20.7321,0;11.866,16.2321,0;11.866,6.2321,0;7.5,2.5981,0;1,-3.4641,0;11,24.7321,0;2.5,2.5981,0;11,21.7321,0;11.866,15.2321,0;11.866,7.2321,0;6.5,2.5981,0;11,23.7321,0;3.5,2.5981,0;11,22.7321,0;11.866,14.2321,0;11.866,8.2321,0;5.5,2.5981,0;4.5,2.5981,0;11.866,13.2321,0;11.866,9.2321,0;11.866,12.2321,0;11.866,10.2321,0;11.866,11.2321,0;11,-4.2679,0;11,-3.2679,0;11,2.7321,0;11,.7321,0;11,1.7321,0;11,-5.2679,0;12.732,3.7321,0;10,3.4641,0;10,-1.2679,0;12,-1.2679,0;11,3.7321,0;10,1.7321,0;11,-2.2679,0;11,-.2679,0;11,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.567,18.4821,0;12.299,18.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;11.5,26.7321,0;10.5,26.7321,0;11,27.2321,0;10.5,-6.2679,0;11.5,-6.2679,0;11,-6.7679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;11.5,19.7321,0;10.5,19.7321,0;11.366,17.2321,0;12.366,17.2321,0;12.366,5.2321,0;11.366,5.2321,0;8.5,3.0981,0;8.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;10.5,25.7321,0;11.5,25.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;11.5,20.7321,0;10.5,20.7321,0;11.366,16.2321,0;12.366,16.2321,0;12.366,6.2321,0;11.366,6.2321,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;10.5,24.7321,0;11.5,24.7321,0;2.5,2.0981,0;2.5,3.0981,0;11.5,21.7321,0;10.5,21.7321,0;11.366,15.2321,0;12.366,15.2321,0;12.366,7.2321,0;11.366,7.2321,0;6.5,3.0981,0;6.5,2.0981,0;10.5,23.7321,0;11.5,23.7321,0;3.5,2.0981,0;3.5,3.0981,0;11.5,22.7321,0;10.5,22.7321,0;11.366,14.2321,0;12.366,14.2321,0;12.366,8.2321,0;11.366,8.2321,0;5.5,3.0981,0;5.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;11.366,13.2321,0;12.366,13.2321,0;12.366,9.2321,0;11.366,9.2321,0;11.366,12.2321,0;12.366,12.2321,0;12.366,10.2321,0;11.366,10.2321,0;11.366,11.2321,0;12.366,11.2321,0;10.5,-4.2679,0;11.5,-4.2679,0;11.5,-3.2679,0;10.5,-3.2679,0;11.5,2.7321,0;10.5,2.7321,0;10.5,.7321,0;11.5,.7321,0;11.5,1.7321,0;11.5,-5.2679,0;10.5,-5.2679,0;
DuplicatesChEBI184654_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184654_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184654_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184654_s0_p7.sdf