CompChem-Database: details for selected entry

ChEBI195632_s0_p0 (108649)

FormulaC45H78NO7P
MW776.09
InChIKeyMKBJNHCATMRUSP-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds131
Rotat_Bonds41
Unbranched_Chain21
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP11.59
logP13.5704
PSA127.12
MR232.184
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-388.59989
PM7_Total_Energy_ev-9011.55646
PM7_Electronic_Energy_ev-114838.66688
PM7_Dipole_Debye5.04462
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.136
PM7_LUMO_Energy_ev-0.361
PM7_COSMO_Area_square_ang828.41
PM7_COSMO_Volue_cubic_ang1137.32
PM7_Electron_Affinity_ev0.361
PM7_Ionization_Energy_ev9.136
PM7_Energy_Gap_ev8.775
PM7_Global_Hardness_ev4.3875
PM7_Global_Softness_ev0.22792022792022792
PM7_Chemical_Potential_ev-4.7485
PM7_Electronigativity_ev4.7485
PM7_Back_Donation_Energy_ev-1.096875
PM7_Electrophilicity_ev2.569601396011396
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1~{E},9~{E})-octadeca-1,9-dienoxy]propyl] (7~{E},10~{E},13~{E},16~{E},19~{E})-docosa-7,10,13,16,19-pentaenoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC=CCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCC/C=C/CCCCCC/C=C/O[C@@H](CO[P@@](=O)(OCCN)O)COC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
InChI1/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,26,28,37,40,44H,3-4,6,8-10,12,14-16,21,24-25,27,29-36,38-39,41-43,46H2,1-2H3,(H,48,49)/f/h48H
InChI_3D1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,26,28,37,40,44H,3-4,6,8-10,12,14-16,21,24-25,27,29-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5+,13-11+,19-17+,20-18+,23-22+,28-26+,40-37+/t44-/m1/s1
AuxInfo1/1/N:16,17,22,28,9,34,7,39,20,40,5,37,3,31,18,25,1,12,2,11,19,4,6,21,24,8,30,10,36,23,38,29,32,35,26,33,13,27,41,14,42,43,44,45,15,46,47,48,49,50,51,52,53,54/E:(48,49)/F:16,17,22,28,9,34,7,39,20,40,5,37,3,31,18,25,1,12,2,11,19,4,6,21,24,8,30,10,36,23,38,29,32,35,26,33,13,27,41,14,42,43,44,45,15,46,47,49,48,50,51,52,53,54/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;w13;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s15;s17;s23;s24;s25;s26;s27;s28;s29s33;s30;s31;s32s36;s34;s37s39;;s41;;;s43s44;s41;d15;;;s14s45;s15s43;s42;s44;d48s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;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;s46;s46;s49;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;1.5,-2.5981,0;-1.5,4.3301,0;2.5,-4.3301,0;-1,5.1962,0;3.5,-4.3301,0;-1.6603,-9.1244,0;-2.5263,-9.6244,0;4.4019,-12.6244,0;5.2679,-12.1244,0;6.5,-9.5263,0;-2,6.9282,0;-9.4545,-5.6244,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;2,-3.4641,0;-1.5,6.0622,0;4,-5.1962,0;-.7942,-9.6244,0;-3.3923,-9.1244,0;3.5359,-12.1244,0;6,-8.6603,0;-8.5885,-6.1244,0;4.5,-6.0622,0;.0718,-10.1244,0;-4.2583,-8.6244,0;2.6699,-11.6244,0;5.5,-7.7942,0;-7.7224,-6.6244,0;5,-6.9282,0;.9378,-10.6244,0;-5.1244,-8.1244,0;1.8038,-11.1244,0;-6.8564,-7.1244,0;-5.9904,-7.6244,0;5.9019,-16.2224,0;6.7679,-15.7224,0;6.5,-11.2583,0;7.5,-12.9904,0;7,-12.1244,0;5.0359,-16.7224,0;7.5,-9.5263,0;9,-15.5885,0;9.366,-14.2224,0;6.134,-12.6244,0;6,-10.3923,0;7.634,-15.2224,0;8,-13.8564,0;8.5,-14.7224,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;.25,-3.0311,0;0,2.5981,0;1.75,-2.1651,0;-2,4.3301,0;2.25,-4.7631,0;-.5,5.1962,0;3.75,-3.8971,0;-1.6603,-8.6244,0;-2.5263,-10.1244,0;4.4019,-13.1244,0;5.2679,-11.6244,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-9.2045,-5.1913,0;-9.7045,-6.0574,0;-9.8875,-5.3744,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.567,-3.7141,0;2.433,-3.2141,0;-1.933,5.8122,0;-1.067,6.3122,0;3.567,-5.4462,0;4.433,-4.9462,0;-1.0442,-10.0574,0;-.5442,-9.1913,0;-3.1423,-8.6913,0;-3.6423,-9.5574,0;3.7859,-11.6913,0;3.2859,-12.5574,0;6.433,-8.4103,0;5.567,-8.9103,0;-8.8385,-6.5574,0;-8.3385,-5.6913,0;4.067,-6.3122,0;4.933,-5.8122,0;-.1782,-10.5574,0;.3218,-9.6913,0;-4.0083,-8.1913,0;-4.5083,-9.0574,0;2.9199,-11.1913,0;2.4199,-12.0574,0;5.933,-7.5442,0;5.067,-8.0442,0;-7.9724,-7.0574,0;-7.4724,-6.1913,0;4.567,-7.1782,0;5.433,-6.6782,0;.6878,-11.0574,0;1.1878,-10.1913,0;-4.8744,-7.6913,0;-5.3744,-8.5574,0;2.0538,-10.6913,0;1.5538,-11.5574,0;-7.1064,-7.5574,0;-6.6064,-6.6913,0;-5.7404,-7.1913,0;-6.2404,-8.0574,0;5.6519,-15.7894,0;6.1519,-16.6554,0;7.0179,-16.1554,0;6.5179,-15.2894,0;6.933,-11.0083,0;6.067,-11.5083,0;7.067,-13.2404,0;7.933,-12.7404,0;7.433,-11.8744,0;4.6029,-16.4724,0;5.0359,-17.2224,0;9.799,-14.4724,0;
DuplicatesChEBI195632_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195632_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195632_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195632_s0_p0.sdf