CompChem-Database: details for selected entry

ChEBI188025_s0_p0 (102385)

FormulaC45H80NO10P
MW826.1
InChIKeySQWVDKSCEGWEHI-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds136
Rotat_Bonds45
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP8.95
logP12.4845
PSA181.49
MR235.578
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-588.8757
PM7_Total_Energy_ev-9927.18614
PM7_Electronic_Energy_ev-126917.42178
PM7_Dipole_Debye3.22619
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.671
PM7_LUMO_Energy_ev-0.574
PM7_COSMO_Area_square_ang814.69
PM7_COSMO_Volue_cubic_ang1168.73
PM7_Electron_Affinity_ev0.574
PM7_Ionization_Energy_ev9.671
PM7_Energy_Gap_ev9.097
PM7_Global_Hardness_ev4.5485
PM7_Global_Softness_ev0.21985269869187643
PM7_Chemical_Potential_ev-5.1225
PM7_Electronigativity_ev5.1225
PM7_Back_Donation_Energy_ev-1.137125
PM7_Electrophilicity_ev2.884468093877102
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-2-[(~{Z})-nonadec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCCC)CC=CCCCCC
Canonical_SMILESCCCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI1/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,41-42H,3-10,12,14-16,18,21,25-40,46H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,41-42H,3-10,12,14-16,18,21,25-40,46H2,1-2H3,(H,49,50)(H,51,52)/b13-11-,19-17-,22-20-,24-23-/t41-,42+/m1/s1
AuxInfo1/1/N:12,13,22,23,30,31,24,37,16,40,5,39,3,34,14,27,1,19,2,8,15,7,4,6,18,17,26,25,33,32,38,35,36,28,29,20,21,42,43,41,45,44,9,10,11,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:12,13,22,23,30,31,24,37,16,40,5,39,3,34,14,27,1,19,2,8,15,7,4,6,18,17,26,25,33,32,38,35,36,28,29,20,21,42,43,41,45,44,9,10,11,46,47,48,51,49,52,50,53,56,55,54,57/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s12;s13;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s26;s27;s28s32;s29;s31;s33s36;s34;s37s39;;;;s11s41;s42s43;s44;d9;d10;d11;;s11;;s9s42;s10s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s45;s46;s46;s51;s52;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.634,8.634,0;-12.5,9.134,0;-10,-1.7321,0;-11.634,.634,0;-14.5,2.134,0;4.5,2.5981,0;-12.5,18.134,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-11.634,7.634,0;-12.5,10.134,0;-9,-1.7321,0;-11.634,1.634,0;3.5,2.5981,0;-12.5,17.134,0;1.5,2.5981,0;-5,-1.7321,0;-11.634,6.634,0;-12.5,11.134,0;-8,-1.7321,0;-11.634,2.634,0;2.5,2.5981,0;-12.5,16.134,0;-6,-1.7321,0;-11.634,5.634,0;-12.5,12.134,0;-7,-1.7321,0;-11.634,3.634,0;-12.5,15.134,0;-11.634,4.634,0;-12.5,13.134,0;-12.5,14.134,0;-15.5,1.134,0;-11.5,-.866,0;-13.5,-.866,0;-15.5,2.134,0;-12.5,-.866,0;-15.5,3.134,0;-10.5,-2.5981,0;-10.768,.134,0;-14,3,0;-16.5,-.866,0;-14,1.2679,0;-15.5,-1.866,0;-10.5,-.866,0;-12.5,.134,0;-15.5,.134,0;-14.5,-.866,0;-15.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-11.201,8.884,0;-12.933,8.884,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12,18.134,0;-13,18.134,0;-12.5,18.634,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12.134,7.634,0;-11.134,7.634,0;-12,10.134,0;-13,10.134,0;-9,-2.2321,0;-9,-1.2321,0;-11.134,1.634,0;-12.134,1.634,0;3.5,3.0981,0;3.5,2.0981,0;-13,17.134,0;-12,17.134,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.134,6.634,0;-11.134,6.634,0;-12,11.134,0;-13,11.134,0;-8,-2.2321,0;-8,-1.2321,0;-11.134,2.634,0;-12.134,2.634,0;2.5,3.0981,0;2.5,2.0981,0;-13,16.134,0;-12,16.134,0;-6,-1.2321,0;-6,-2.2321,0;-12.134,5.634,0;-11.134,5.634,0;-12,12.134,0;-13,12.134,0;-7,-2.2321,0;-7,-1.2321,0;-11.134,3.634,0;-12.134,3.634,0;-13,15.134,0;-12,15.134,0;-12.134,4.634,0;-11.134,4.634,0;-12,13.134,0;-13,13.134,0;-13,14.134,0;-12,14.134,0;-16,1.134,0;-15,1.134,0;-11.5,-1.366,0;-11.5,-.366,0;-13.5,-.366,0;-13.5,-1.366,0;-16,2.134,0;-12.5,-1.366,0;-15.067,3.384,0;-15.933,3.384,0;-13.5,1.2679,0;-15.933,-2.116,0;
DuplicatesChEBI188025_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188025_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188025_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188025_s0_p0.sdf