CompChem-Database: details for selected entry

ChEBI190204_s0_p7_t0 (104298)

FormulaC51H74O10P
MW878.11
InChIKeyODXQHOCXGBALTD-RKPLRFRSNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms137
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds136
Rotat_Bonds43
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors2
OpenEye_HB_Acceptors6
Lipinski_HB_Donors2
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP9.25
logP12.0501
PSA158.63
MR257.998
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-467.18394
PM7_Total_Energy_ev-10393.45512
PM7_Electronic_Energy_ev-145823.51721
PM7_Dipole_Debye14.12614
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.761
PM7_LUMO_Energy_ev2.178
PM7_COSMO_Area_square_ang772.67
PM7_COSMO_Volue_cubic_ang1242.26
PM7_Electron_Affinity_ev-2.178
PM7_Ionization_Energy_ev5.761
PM7_Energy_Gap_ev7.939
PM7_Global_Hardness_ev3.9695
PM7_Global_Softness_ev0.25192089683839275
PM7_Chemical_Potential_ev-1.7915
PM7_Electronigativity_ev1.7915
PM7_Back_Donation_Energy_ev-0.992375
PM7_Electrophilicity_ev0.40426656379896714
OPENEYE_Name[(2~{S})-2,3-dihydroxypropyl] [(2~{R})-2-[(3~{E},6~{E},9~{E},12~{E},15~{E},18~{E})-docosa-3,6,9,12,15,18-hexaenoyl]oxy-3-[(3~{E},6~{E},9~{E},12~{E},15~{E},18~{E},21~{E})-tricosa-3,6,9,12,15,18,21-heptaenoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCC=CCC=CCC=CCC=CCC=CCC(=O)OCC(COP(=O)([O-])OCC(CO)O)OC(=O)CC=CCC=CCC=CCC=CCC=CCC=CCCC)C
Canonical_SMILESCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C
InChI1/C51H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-50(54)58-46-49(47-60-62(56,57)59-45-48(53)44-52)61-51(55)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h3,5,8-11,14-17,20-23,26-29,32-35,38-41,48-49,52-53H,4,6-7,12-13,18-19,24-25,30-31,36-37,42-47H2,1-2H3,(H,56,57)/p-1/fC51H74O10P/q-1
InChI_3D1S/C51H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-50(54)58-46-49(47-60-62(56,57)59-45-48(53)44-52)61-51(55)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h3,5,8-11,14-17,20-23,26-29,32-35,38-41,48-49,52-53H,4,6-7,12-13,18-19,24-25,30-31,36-37,42-47H2,1-2H3,(H,56,57)/b5-3+,10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,28-26+,29-27+,34-32+,35-33+,40-38+,41-39+/t48-,49+/m0/s1
AuxInfo1/1/N:29,30,1,45,2,44,31,26,3,23,4,41,32,20,5,17,6,38,33,14,7,11,8,35,34,9,10,12,13,36,37,15,16,18,19,39,40,21,22,24,25,42,43,46,48,47,49,50,51,27,28,55,56,52,53,54,57,58,60,61,59,62/E:(56,57)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;w7;;;;w9;w10;w11;;;;w15;w16;w17;;;;w21;w22;w23;;;s1;;s2s3;s4s5;s6s7;s8s9;s10s11;s12s15;s13s16;s14s17;s18s21;s19s22;s20s23;s24s27;s25s28;s26;s30s44;;;;;s46s48;s47s49;d27;d28;;s46;s50;;s27s47;s28s51;s48;s49;d54s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;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;s55;s56;/rC:;-.5,-.866,0;-2.5,-.866,0;-3,-1.7321,0;-5,-1.7321,0;-5.5,-2.5981,0;-7.5,-2.5981,0;-8,-3.4641,0;-10,-3.4641,0;-21.7321,3.8038,0;-21.7321,5.8038,0;-10.5,-4.3301,0;-20.866,3.3038,0;-22.5981,6.3038,0;-12.5,-4.3301,0;-20.866,1.3038,0;-22.5981,8.3038,0;-13,-5.1962,0;-20,.8038,0;-23.4641,8.8038,0;-15,-5.1962,0;-20,-1.1962,0;-23.4641,10.8038,0;-15.5,-6.0622,0;-19.134,-1.6962,0;-24.3301,11.3038,0;-17.5,-6.0622,0;-19.134,-3.6962,0;-.5,.866,0;-24.3301,14.3038,0;-1.5,-.866,0;-4,-1.7321,0;-6.5,-2.5981,0;-9,-3.4641,0;-21.7321,4.8038,0;-11.5,-4.3301,0;-20.866,2.3038,0;-22.5981,7.3038,0;-14,-5.1962,0;-20,-.1962,0;-23.4641,9.8038,0;-16.5,-6.0622,0;-19.134,-2.6962,0;-24.3301,12.3038,0;-24.3301,13.3038,0;-27,-5.1962,0;-19,-5.1962,0;-25,-5.1962,0;-21,-5.1962,0;-26,-5.1962,0;-20,-5.1962,0;-18,-6.9282,0;-18.2679,-4.1962,0;-23,-4.1962,0;-28,-5.1962,0;-26,-6.1962,0;-23,-6.1962,0;-18,-5.1962,0;-20,-4.1962,0;-24,-5.1962,0;-22,-5.1962,0;-23,-5.1962,0;.5,0,0;-.25,-1.299,0;-2.75,-.433,0;-2.75,-2.1651,0;-5.25,-1.299,0;-5.25,-3.0311,0;-7.75,-2.1651,0;-7.75,-3.8971,0;-10.25,-3.0311,0;-22.1651,3.5538,0;-21.299,6.0538,0;-10.25,-4.7631,0;-20.433,3.5538,0;-23.0311,6.0538,0;-12.75,-3.8971,0;-21.299,1.0538,0;-22.1651,8.5538,0;-12.75,-5.6292,0;-19.567,1.0538,0;-23.8971,8.5538,0;-15.25,-4.7631,0;-20.433,-1.4462,0;-23.0311,11.0538,0;-15.25,-6.4952,0;-18.701,-1.4462,0;-24.7631,11.0538,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-23.8301,14.3038,0;-24.8301,14.3038,0;-24.3301,14.8038,0;-1.5,-.366,0;-1.5,-1.366,0;-4,-1.2321,0;-4,-2.2321,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-9,-2.9641,0;-9,-3.9641,0;-21.2321,4.8038,0;-22.2321,4.8038,0;-11.5,-3.8301,0;-11.5,-4.8301,0;-21.366,2.3038,0;-20.366,2.3038,0;-22.0981,7.3038,0;-23.0981,7.3038,0;-14,-4.6962,0;-14,-5.6962,0;-20.5,-.1962,0;-19.5,-.1962,0;-22.9641,9.8038,0;-23.9641,9.8038,0;-16.5,-5.5622,0;-16.5,-6.5622,0;-19.634,-2.6962,0;-18.634,-2.6962,0;-23.8301,12.3038,0;-24.8301,12.3038,0;-24.8301,13.3038,0;-23.8301,13.3038,0;-27,-4.6962,0;-27,-5.6962,0;-19,-5.6962,0;-19,-4.6962,0;-25,-5.6962,0;-25,-4.6962,0;-21,-4.6962,0;-21,-5.6962,0;-26,-4.6962,0;-20,-5.6962,0;-28.25,-4.7632,0;-26.433,-6.4462,0;
DuplicatesChEBI190204_s0_p7_t0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190204_s0_p7_t0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190204_s0_p7_t0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190204_s0_p7_t0.sdf