CompChem-Database: details for selected entry

ChEBI194401_s0 (107646)

FormulaC41H82O13P2
MW845.04
InChIKeyDCKQQIZXIWWGDK-FEKXFPPFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds137
Rotat_Bonds47
Unbranched_Chain18
Chiral_Centers3
ONatoms13
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP12.51
logP10.8899
PSA214.97
MR227
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-863.02392
PM7_Total_Energy_ev-10343.32769
PM7_Electronic_Energy_ev-127748.13204
PM7_Dipole_Debye5.23045
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.092
PM7_LUMO_Energy_ev-0.766
PM7_COSMO_Area_square_ang833.95
PM7_COSMO_Volue_cubic_ang1137.05
PM7_Electron_Affinity_ev0.766
PM7_Ionization_Energy_ev10.092
PM7_Energy_Gap_ev9.326
PM7_Global_Hardness_ev4.663
PM7_Global_Softness_ev0.2144542140253056
PM7_Chemical_Potential_ev-5.429
PM7_Electronigativity_ev5.429
PM7_Back_Donation_Energy_ev-1.16575
PM7_Electrophilicity_ev3.1604161484023163
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxymethyl]-2-[(10~{R})-10-methyldodecanoyl]oxy-ethyl] 20-methylhenicosanoate
SMILESC(=O)(CCCCCCCCC(C)CC)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
Canonical_SMILESCC[C@H](CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)C
InChI1/C41H82O13P2/c1-5-37(4)29-25-21-18-19-22-26-30-40(43)50-34-39(35-53-56(48,49)52-33-38(42)32-51-55(45,46)47)54-41(44)31-27-23-17-15-13-11-9-7-6-8-10-12-14-16-20-24-28-36(2)3/h36-39,42H,5-35H2,1-4H3,(H,48,49)(H2,45,46,47)/f/h45-46,48H
InChI_3D1S/C41H82O13P2/c1-5-37(4)29-25-21-18-19-22-26-30-40(43)50-34-39(35-53-56(48,49)52-33-38(42)32-51-55(45,46)47)54-41(44)31-27-23-17-15-13-11-9-7-6-8-10-12-14-16-20-24-28-36(2)3/h36-39,42H,5-35H2,1-4H3,(H,48,49)(H2,45,46,47)/t37-,38+,39-/m1/s1
AuxInfo1/1/N:3,4,5,6,9,22,21,23,20,24,19,25,18,26,17,27,15,16,14,29,28,12,13,30,31,10,11,32,33,7,8,36,37,34,35,38,39,41,40,1,2,46,42,43,44,47,48,45,49,50,52,54,53,51,55,56/E:(2,3)(45,46,47)(48,49)/F:3,4,5,6,9,22,21,23,20,24,19,25,18,26,17,27,15,16,14,29,28,12,13,30,31,10,11,32,33,7,8,36,37,34,35,38,39,41,40,1,2,46,42,43,47,48,44,49,45,50,52,54,53,51,55,56/E:(2,3)(45,46)/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s16;s27;s29;s28;s30;s31;;;;;s4s5s32;s6s9s33;s34s35;s36s37;d1;d2;;;s41;;;;s1s34;s2s40;s36;s35;s37;d44s47s48s52;d45s49s53s54;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s39;s40;s41;s46;s47;s48;s49;/rC:;-1.2321,2.5981,0;-5.866,-8.1603,0;7.7679,18.1865,0;7.4019,19.5526,0;-5.7321,-5.9282,0;-.5,-.866,0;-2.0981,3.0981,0;-5.366,-7.2942,0;-1.366,-.366,0;-1.5981,3.9641,0;-1.866,-1.2321,0;-1.0981,4.8301,0;-2.366,-2.0981,0;-.5981,5.6962,0;-2.866,-2.9641,0;-.0981,6.5622,0;.4019,7.4282,0;.9019,8.2942,0;1.4019,9.1603,0;1.9019,10.0263,0;2.4019,10.8923,0;2.9019,11.7583,0;3.4019,12.6244,0;3.9019,13.4904,0;4.4019,14.3564,0;4.9019,15.2224,0;-3.366,-3.8301,0;5.4019,16.0885,0;5.9019,16.9545,0;-3.866,-4.6962,0;6.4019,17.8205,0;-4.366,-5.5622,0;0,1.7321,0;1,3.4641,0;5.4641,3.1961,0;3.7321,4.1962,0;6.9019,18.6865,0;-4.866,-6.4282,0;.5,2.5981,0;4.5981,3.6962,0;1,0,0;-1.2321,1.5981,0;8.0622,1.6961,0;1.134,5.6962,0;4.0981,2.8301,0;6.6962,1.3301,0;7.6962,3.0622,0;2.5,6.0622,0;-.5,.866,0;-.366,3.0981,0;6.3301,2.6961,0;1.5,4.3301,0;2.866,4.6962,0;7.1962,2.1961,0;2,5.1962,0;-6.299,-7.9103,0;-5.433,-8.4103,0;-6.116,-8.5933,0;7.5179,17.7535,0;8.0179,18.6196,0;8.201,17.9365,0;7.8349,19.3026,0;6.9689,19.8026,0;7.6519,19.9856,0;-5.4821,-5.4952,0;-5.9821,-6.3612,0;-6.1651,-5.6782,0;-.067,-1.116,0;-.75,-1.299,0;-2.5311,3.3481,0;-2.3481,2.6651,0;-4.933,-7.5442,0;-5.799,-7.0442,0;-1.799,-.116,0;-1.116,.067,0;-1.1651,3.7141,0;-2.0311,4.2141,0;-1.433,-1.4821,0;-2.299,-.9821,0;-1.5311,5.0801,0;-.6651,4.5801,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-1.0311,5.9462,0;-.1651,5.4462,0;-3.299,-2.7141,0;-2.433,-3.2141,0;-.5311,6.8122,0;.3349,6.3122,0;.8349,7.1782,0;-.0311,7.6782,0;1.3349,8.0442,0;.4689,8.5442,0;1.8349,8.9103,0;.9689,9.4103,0;2.3349,9.7763,0;1.4689,10.2763,0;2.8349,10.6423,0;1.9689,11.1423,0;3.3349,11.5083,0;2.4689,12.0083,0;3.8349,12.3744,0;2.9689,12.8744,0;4.3349,13.2404,0;3.4689,13.7404,0;4.8349,14.1064,0;3.9689,14.6064,0;5.3349,14.9724,0;4.4689,15.4724,0;-3.799,-3.5801,0;-2.933,-4.0801,0;5.8349,15.8385,0;4.9689,16.3385,0;6.3349,16.7045,0;5.4689,17.2045,0;-4.299,-4.4462,0;-3.433,-4.9462,0;6.8349,17.5705,0;5.9689,18.0705,0;-4.799,-5.3122,0;-3.933,-5.8122,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;5.7141,3.6292,0;5.2141,2.7631,0;3.4821,3.7631,0;3.9821,4.6292,0;6.4689,18.9365,0;-4.433,-6.6782,0;.933,2.3481,0;4.8481,4.1292,0;4.3481,2.3971,0;6.9462,.8971,0;7.4462,3.4952,0;2.25,6.4952,0;
DuplicatesChEBI194401_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194401_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194401_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194401_s0.sdf