CompChem-Database: details for selected entry

ChEBI186445_s0 (100975)

FormulaC43H85O10P
MW793.11
InChIKeyWDVYZYOVRYCOCF-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds138
Rotat_Bonds48
Unbranched_Chain20
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP14.32
logP11.8413
PSA158.63
MR225.704
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-686.69839
PM7_Total_Energy_ev-9565.20748
PM7_Electronic_Energy_ev-129579.54815
PM7_Dipole_Debye3.07967
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.175
PM7_LUMO_Energy_ev-0.733
PM7_COSMO_Area_square_ang733.54
PM7_COSMO_Volue_cubic_ang1141.97
PM7_Electron_Affinity_ev0.733
PM7_Ionization_Energy_ev10.175
PM7_Energy_Gap_ev9.442
PM7_Global_Hardness_ev4.721
PM7_Global_Softness_ev0.21181952976064394
PM7_Chemical_Potential_ev-5.454
PM7_Electronigativity_ev5.454
PM7_Back_Donation_Energy_ev-1.18025
PM7_Electrophilicity_ev3.150404151662783
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] henicosanoate
SMILESC(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCCCCCCCCCC
InChI1/C43H85O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,48,49)/f/h48H
InChI_3D1S/C43H85O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,48,49)/t40-,41+/m0/s1
AuxInfo1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,34,36,37,35,33,29,30,25,26,21,22,17,18,13,14,9,10,5,6,38,40,39,41,42,43,1,2,47,48,44,45,46,49,50,52,53,51,54/E:(48,49)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,32,31,34,36,37,35,33,29,30,25,26,21,22,17,18,13,14,9,10,5,6,38,40,39,41,42,43,1,2,47,48,44,45,49,46,50,52,53,51,54/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s29;s28;s30;s32;s33;s34;s35s36;;;;;s38s40;s39s41;d1;d2;;s38;s42;;s1s39;s2s43;s40;s41;d46s49s52s53;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;s43;s47;s48;s49;/rC:;-1.2321,2.5981,0;-7.5,-12.9904,0;-11.5981,-13.3564,0;-.5,-.866,0;-2.0981,3.0981,0;-7,-12.1244,0;-11.0981,-12.4904,0;-1,-1.7321,0;-2.5981,2.2321,0;-6.5,-11.2583,0;-10.5981,-11.6244,0;-1.5,-2.5981,0;-3.0981,1.366,0;-6,-10.3923,0;-10.0981,-10.7583,0;-2,-3.4641,0;-3.5981,.5,0;-5.5,-9.5263,0;-9.5981,-9.8923,0;-2.5,-4.3301,0;-4.0981,-.366,0;-5,-8.6603,0;-9.0981,-9.0263,0;-3,-5.1962,0;-4.5981,-1.2321,0;-4.5,-7.7942,0;-8.5981,-8.1603,0;-3.5,-6.0622,0;-5.0981,-2.0981,0;-4,-6.9282,0;-8.0981,-7.2942,0;-5.5981,-2.9641,0;-7.5981,-6.4282,0;-6.0981,-3.8301,0;-7.0981,-5.5622,0;-6.5981,-4.6962,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;-2.3301,7.6962,0;-.0981,7.5622,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-11.1651,-13.6064,0;-12.0311,-13.1064,0;-11.8481,-13.7894,0;-.067,-1.116,0;-.933,-.616,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-11.5311,-12.2404,0;-10.6651,-12.7404,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.1651,1.9821,0;-3.0311,2.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.6651,1.116,0;-3.5311,1.616,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-10.5311,-10.5083,0;-9.6651,-11.0083,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.1651,.25,0;-4.0311,.75,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.6651,-.616,0;-4.5311,-.116,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-6.1651,-4.9462,0;-7.0311,-4.4461,0;-1.7141,6.7631,0;-1.2141,7.6292,0;.433,1.4821,0;-.433,1.9821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;
DuplicatesChEBI186445_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186445_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186445_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186445_s0.sdf