CompChem-Database: details for selected entry

ChEBI184325_s0_p7 (99064)

FormulaC51H96NO8P
MW882.3
InChIKeyDMHPFYLGOIQQDJ-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds157
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP15.75
logP13.6913
PSA122.61
MR264.568
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-541.40321
PM7_Total_Energy_ev-10289.90906
PM7_Electronic_Energy_ev-144180.84195
PM7_Dipole_Debye10.98343
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.755
PM7_LUMO_Energy_ev0.469
PM7_COSMO_Area_square_ang939.38
PM7_COSMO_Volue_cubic_ang1284.76
PM7_Electron_Affinity_ev-0.469
PM7_Ionization_Energy_ev8.755
PM7_Energy_Gap_ev9.224
PM7_Global_Hardness_ev4.612
PM7_Global_Softness_ev0.2168256721595837
PM7_Chemical_Potential_ev-4.143
PM7_Electronigativity_ev4.143
PM7_Back_Donation_Energy_ev-1.153
PM7_Electrophilicity_ev1.8608465958369471
OPENEYE_Name2-(dimethylammonio)ethyl [(2~{S})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-[(~{Z})-docos-13-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH+](C)C)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C51H96NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,49H,5-12,14,16-18,23-48H2,1-4H3,(H,55,56)/f/h52H
InChI_3D1S/C51H96NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,49H,5-12,14,16-18,23-48H2,1-4H3,(H,55,56)/p+1/b15-13-,21-19-,22-20-/t49-/m0/s1
AuxInfo1/1/N:9,10,11,12,20,21,28,29,22,35,14,37,3,31,1,24,13,16,2,5,4,6,15,17,23,25,30,32,36,38,41,42,45,46,43,44,39,40,33,34,26,27,18,19,47,48,49,50,51,7,8,52,53,54,55,56,57,59,60,58,61/E:(3,4)(55,56)/F:m/E:m/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20s22;s21;s23;s24;s25;s26;s27;s29;s30;s31s35;s32;s33;s34;s36;s38;s39;s40;s41s43;s42s44;;s47;;;s49s50;s11s12s47;d7;d8;;;s7s49;s8s51;s48;s50;d55s56s59s60;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s50;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;8.5,12.9904,0;8,12.1244,0;-8,12.1244,0;-4,12.1244,0;2,-5.1962,0;16.5,12.9904,0;-6.5,19.9904,0;-5.5,20.9904,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;9.5,12.9904,0;7,12.1244,0;-7.5,11.2583,0;-3,12.1244,0;1.5,-4.3301,0;15.5,12.9904,0;.5,-2.5981,0;-3,3.4641,0;10.5,12.9904,0;6,12.1244,0;-7,10.3923,0;-2,12.1244,0;1,-3.4641,0;14.5,12.9904,0;-3.5,4.3301,0;11.5,12.9904,0;5,12.1244,0;-6.5,9.5263,0;-1,12.1244,0;13.5,12.9904,0;-4,5.1962,0;12.5,12.9904,0;4,12.1244,0;-6,8.6603,0;0,12.1244,0;-4.5,6.0622,0;3,12.1244,0;-5.5,7.7942,0;1,12.1244,0;-5,6.9282,0;2,12.1244,0;-5.5,18.9904,0;-5.5,17.9904,0;-6.5,12.9904,0;-5.5,13.9904,0;-5.5,12.9904,0;-5.5,19.9904,0;-9,12.1244,0;-4.5,11.2583,0;-6.5,15.9904,0;-4.5,15.9904,0;-7.5,12.9904,0;-4.5,12.9904,0;-5.5,16.9904,0;-5.5,14.9904,0;-5.5,15.9904,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;8.25,13.4234,0;8.25,11.6913,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;16.5,12.4904,0;16.5,13.4904,0;17,12.9904,0;-6.5,20.4904,0;-6.5,19.4904,0;-7,19.9904,0;-6,20.9904,0;-5,20.9904,0;-5.5,21.4904,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;9.5,12.4904,0;9.5,13.4904,0;7,12.6244,0;7,11.6244,0;-7.933,11.0083,0;-7.067,11.5083,0;-3,11.6244,0;-3,12.6244,0;1.933,-4.0801,0;1.067,-4.5801,0;15.5,13.4904,0;15.5,12.4904,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;10.5,12.4904,0;10.5,13.4904,0;6,12.6244,0;6,11.6244,0;-7.433,10.1423,0;-6.567,10.6423,0;-2,11.6244,0;-2,12.6244,0;1.433,-3.2141,0;.567,-3.7141,0;14.5,13.4904,0;14.5,12.4904,0;-3.067,4.5801,0;-3.933,4.0801,0;11.5,12.4904,0;11.5,13.4904,0;5,12.6244,0;5,11.6244,0;-6.933,9.2763,0;-6.067,9.7763,0;-1,11.6244,0;-1,12.6244,0;13.5,13.4904,0;13.5,12.4904,0;-3.567,5.4462,0;-4.433,4.9462,0;12.5,12.4904,0;12.5,13.4904,0;4,12.6244,0;4,11.6244,0;-6.433,8.4103,0;-5.567,8.9103,0;0,11.6244,0;0,12.6244,0;-4.067,6.3122,0;-4.933,5.8122,0;3,12.6244,0;3,11.6244,0;-5.933,7.5442,0;-5.067,8.0442,0;1,11.6244,0;1,12.6244,0;-4.567,7.1782,0;-5.433,6.6782,0;2,12.6244,0;2,11.6244,0;-6,18.9904,0;-5,18.9904,0;-5,17.9904,0;-6,17.9904,0;-6.5,12.4904,0;-6.5,13.4904,0;-6,13.9904,0;-5,13.9904,0;-5.5,12.4904,0;-5,19.9904,0;
DuplicatesChEBI184325_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184325_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184325_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184325_s0_p7.sdf