CompChem-Database: details for selected entry

ChEBI184547_s0_p7 (99248)

FormulaC53H100NO8P
MW910.35
InChIKeyHBIMVDZDDIDJAF-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms164
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds163
Rotat_Bonds52
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP16.74
logP14.4715
PSA122.61
MR274.182
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-563.64878
PM7_Total_Energy_ev-10589.65074
PM7_Electronic_Energy_ev-166576.16285
PM7_Dipole_Debye11.20817
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.868
PM7_LUMO_Energy_ev0.378
PM7_COSMO_Area_square_ang795.81
PM7_COSMO_Volue_cubic_ang1348.24
PM7_Electron_Affinity_ev-0.378
PM7_Ionization_Energy_ev8.868
PM7_Energy_Gap_ev9.246
PM7_Global_Hardness_ev4.623
PM7_Global_Softness_ev0.2163097555699762
PM7_Chemical_Potential_ev-4.245
PM7_Electronigativity_ev4.245
PM7_Back_Donation_Energy_ev-1.15575
PM7_Electrophilicity_ev1.9489536015574302
OPENEYE_Name2-(dimethylammonio)ethyl [(2~{S})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH+](C)C)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C53H100NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,19-22,51H,5-13,15,17-18,23-50H2,1-4H3,(H,57,58)/f/h54H
InChI_3D1S/C53H100NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,19-22,51H,5-13,15,17-18,23-50H2,1-4H3,(H,57,58)/p+1/b16-14-,21-19-,22-20-/t51-/m0/s1
AuxInfo1/1/N:10,9,11,12,21,20,29,28,35,22,37,14,31,3,24,1,16,13,5,2,6,4,17,15,25,32,23,38,30,42,36,46,41,48,45,47,43,44,39,40,33,34,26,27,18,19,49,50,51,52,53,7,8,54,55,56,57,58,59,61,62,60,63/E:(3,4)(57,58)/F:m/E:m/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s44;s46s47;;s49;;;s51s52;s11s12s49;d7;d8;;;s7s51;s8s53;s50;s52;d57s58s61s62;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;s51;s52;s52;s53;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;10.5,12.9904,0;10,12.1244,0;-8,12.1244,0;-4,12.1244,0;2,-5.1962,0;18.5,12.9904,0;-6.5,19.9904,0;-5.5,20.9904,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;11.5,12.9904,0;9,12.1244,0;-7.5,11.2583,0;-3,12.1244,0;1.5,-4.3301,0;17.5,12.9904,0;.5,-2.5981,0;-3,3.4641,0;12.5,12.9904,0;8,12.1244,0;-7,10.3923,0;-2,12.1244,0;1,-3.4641,0;16.5,12.9904,0;-3.5,4.3301,0;13.5,12.9904,0;7,12.1244,0;-6.5,9.5263,0;-1,12.1244,0;15.5,12.9904,0;-4,5.1962,0;14.5,12.9904,0;6,12.1244,0;-6,8.6603,0;0,12.1244,0;-4.5,6.0622,0;5,12.1244,0;-5.5,7.7942,0;1,12.1244,0;-5,6.9282,0;4,12.1244,0;2,12.1244,0;3,12.1244,0;-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;10.25,13.4234,0;10.25,11.6913,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;18.5,12.4904,0;18.5,13.4904,0;19,12.9904,0;-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;11.5,12.4904,0;11.5,13.4904,0;9,12.6244,0;9,11.6244,0;-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;17.5,13.4904,0;17.5,12.4904,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;12.5,12.4904,0;12.5,13.4904,0;8,12.6244,0;8,11.6244,0;-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;16.5,13.4904,0;16.5,12.4904,0;-3.067,4.5801,0;-3.933,4.0801,0;13.5,12.4904,0;13.5,13.4904,0;7,12.6244,0;7,11.6244,0;-6.933,9.2763,0;-6.067,9.7763,0;-1,11.6244,0;-1,12.6244,0;15.5,13.4904,0;15.5,12.4904,0;-3.567,5.4462,0;-4.433,4.9462,0;14.5,12.4904,0;14.5,13.4904,0;6,12.6244,0;6,11.6244,0;-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;5,12.6244,0;5,11.6244,0;-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;4,12.6244,0;4,11.6244,0;2,11.6244,0;2,12.6244,0;3,12.6244,0;3,11.6244,0;-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;
DuplicatesChEBI184547_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184547_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184547_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184547_s0_p7.sdf