CompChem-Database: details for selected entry

ChEBI185830_s0 (100418)

FormulaC45H89O10P
MW821.17
InChIKeyIJIXTQFCTTZPPX-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds144
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP15.31
logP12.6215
PSA158.63
MR235.318
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-696.65582
PM7_Total_Energy_ev-9865.38924
PM7_Electronic_Energy_ev-123175.28756
PM7_Dipole_Debye5.47965
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.9
PM7_LUMO_Energy_ev-0.378
PM7_COSMO_Area_square_ang882.89
PM7_COSMO_Volue_cubic_ang1150.44
PM7_Electron_Affinity_ev0.378
PM7_Ionization_Energy_ev9.9
PM7_Energy_Gap_ev9.522
PM7_Global_Hardness_ev4.761
PM7_Global_Softness_ev0.21003990758244068
PM7_Chemical_Potential_ev-5.139
PM7_Electronigativity_ev5.139
PM7_Back_Donation_Energy_ev-1.19025
PM7_Electrophilicity_ev2.773505671077505
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-heptadecanoyloxy-ethyl] docosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCCCCCCCCCCC
InChI1/C45H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C45H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,50,51)/t42-,43+/m0/s1
AuxInfo1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,35,33,37,39,38,36,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,40,42,41,43,44,45,1,2,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,35,33,37,39,38,36,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,40,42,41,43,44,45,1,2,49,50,46,47,51,48,52,54,55,53,56/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;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;s27;s28;s29s31;s30;s32;s34;s35;s36;s37s38;;;;;s40s42;s41s43;d1;d2;;s40;s44;;s1s41;s2s45;s42;s43;d48s51s54s55;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s45;s49;s50;s51;/rC:;-1.634,2.366,0;-8,-13.8564,0;-1.634,23.366,0;-.5,-.866,0;-1.634,3.366,0;-7.5,-12.9904,0;-1.634,22.366,0;-1,-1.7321,0;-1.634,4.366,0;-7,-12.1244,0;-1.634,21.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-6.5,-11.2583,0;-1.634,20.366,0;-2,-3.4641,0;-1.634,6.366,0;-6,-10.3923,0;-1.634,19.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-5.5,-9.5263,0;-1.634,18.366,0;-3,-5.1962,0;-1.634,8.366,0;-5,-8.6603,0;-1.634,17.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-4.5,-7.7942,0;-1.634,16.366,0;-4,-6.9282,0;-1.634,10.366,0;-1.634,15.366,0;-1.634,11.366,0;-1.634,14.366,0;-1.634,12.366,0;-1.634,13.366,0;-5.5,4.866,0;-1.5,.866,0;-5.5,2.866,0;-3.5,.866,0;-5.5,3.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,5.866,0;-6.5,3.866,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-8.25,-14.2894,0;-1.134,23.366,0;-2.134,23.366,0;-1.634,23.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-2.134,22.366,0;-1.134,22.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.134,4.366,0;-2.134,4.366,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-2.134,21.366,0;-1.134,21.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-2.134,20.366,0;-1.134,20.366,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.134,6.366,0;-2.134,6.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-2.134,19.366,0;-1.134,19.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.134,18.366,0;-1.134,18.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.134,8.366,0;-2.134,8.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.134,17.366,0;-1.134,17.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.134,9.366,0;-2.134,9.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.134,16.366,0;-1.134,16.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.134,10.366,0;-2.134,10.366,0;-2.134,15.366,0;-1.134,15.366,0;-1.134,11.366,0;-2.134,11.366,0;-2.134,14.366,0;-1.134,14.366,0;-1.134,12.366,0;-2.134,12.366,0;-2.134,13.366,0;-1.134,13.366,0;-5,4.866,0;-6,4.866,0;-1.5,.366,0;-1.5,1.366,0;-6,2.866,0;-5,2.866,0;-3.5,1.366,0;-3.5,.366,0;-5,3.866,0;-2.5,.366,0;-5.067,6.116,0;-6.75,4.299,0;-5.933,-.384,0;
DuplicatesChEBI185830_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185830_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185830_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185830_s0.sdf