CompChem-Database: details for selected entry

ChEBI184898_s0_p7 (99584)

FormulaC50H77NO10P
MW883.13
InChIKeySWXTUPVWUZCBPV-RBNQEJCGNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms141
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds140
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.54
logP11.6739
PSA183.11
MR258.026
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-522.48898
PM7_Total_Energy_ev-10498.9055
PM7_Electronic_Energy_ev-155267.75655
PM7_Dipole_Debye26.39241
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.89
PM7_LUMO_Energy_ev2.226
PM7_COSMO_Area_square_ang730.25
PM7_COSMO_Volue_cubic_ang1225.93
PM7_Electron_Affinity_ev-2.226
PM7_Ionization_Energy_ev5.89
PM7_Energy_Gap_ev8.116
PM7_Global_Hardness_ev4.058
PM7_Global_Softness_ev0.2464268112370626
PM7_Chemical_Potential_ev-1.832
PM7_Electronigativity_ev1.832
PM7_Back_Donation_Energy_ev-1.0145
PM7_Electrophilicity_ev0.41353178905864957
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C50H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,36,38,46-47H,3-5,7,9-10,15-16,21-22,27-28,33-35,37,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/fC50H77NO10P/h51H/q-1
InChI_3D1S/C50H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,36,38,46-47H,3-5,7,9-10,15-16,21-22,27-28,33-35,37,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/p+1/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-/t46-,47+/m1/s1
AuxInfo1/1/N:25,24,40,34,44,17,41,13,36,30,19,9,15,5,32,27,11,3,7,1,29,26,8,2,12,4,33,28,16,6,20,10,37,31,42,14,45,18,43,35,38,39,47,48,46,50,49,21,22,23,51,52,53,54,56,55,57,58,61,60,59,62/E:(54,55)(56,57)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18;s19;s20;s21;s22s35;s25;s36;s37;s38;s40s41;s42s43;;;;s23s46;s47s48;s49;d21;d22;d23;;s23;;s21s47;s22s50;s46;s48;d55s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s50;s51;s51;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;8.134,16.9641,0;8.134,14.9641,0;-3,-1.7321,0;2,3.4641,0;7.268,17.4641,0;9,14.4641,0;-5,-1.7321,0;4,3.4641,0;7.268,19.4641,0;9,12.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;6.4019,19.9641,0;9.866,11.9641,0;9.866,5.9641,0;7.5,4.3301,0;10,-2.5359,0;-4.5,-4.3301,0;6.4019,24.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,15.9641,0;-4,-1.7321,0;3,3.4641,0;7.268,18.4641,0;9,13.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.4019,20.9641,0;9.866,10.9641,0;9.866,6.9641,0;6.5,4.3301,0;6.4019,23.9641,0;6.4019,21.9641,0;9.866,9.9641,0;9.866,7.9641,0;6.4019,22.9641,0;9.866,8.9641,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,-2.5359,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;10.5,-1.6699,0;8,.4641,0;10.5,-3.4019,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;9,1.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;8.567,17.2141,0;7.701,14.7141,0;-2.75,-2.1651,0;1.75,3.8971,0;6.8349,17.2141,0;9.433,14.7141,0;-5.25,-1.299,0;4.25,3.0311,0;7.701,19.7141,0;8.567,12.2141,0;-6,-2.5981,0;4.25,4.7631,0;5.9689,19.7141,0;10.299,12.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.9019,24.9641,0;5.9019,24.9641,0;6.4019,25.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;7.634,15.9641,0;8.634,15.9641,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;7.768,18.4641,0;6.768,18.4641,0;8.5,13.4641,0;9.5,13.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.9019,20.9641,0;5.9019,20.9641,0;9.366,10.9641,0;10.366,10.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;5.9019,23.9641,0;6.9019,23.9641,0;6.9019,21.9641,0;5.9019,21.9641,0;9.366,9.9641,0;10.366,9.9641,0;10.366,7.9641,0;9.366,7.9641,0;5.9019,22.9641,0;6.9019,22.9641,0;9.366,8.9641,0;10.366,8.9641,0;9.5,-1.5359,0;8.5,-1.5359,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;8.5,-2.5359,0;9.5,3.4641,0;8.5,-3.5359,0;9.5,-3.5359,0;9,-4.0359,0;
DuplicatesChEBI184898_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184898_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184898_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184898_s0_p7.sdf