CompChem-Database: details for selected entry

ChEBI184334_s0 (99068)

FormulaC45H89O8P
MW789.17
InChIKeyZCGCRSNFXFFUIX-GMPCDCHFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds142
Rotat_Bonds46
Unbranched_Chain20
Chiral_Centers2
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP17.11
logP14.1261
PSA129.17
MR233.071
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-624.42281
PM7_Total_Energy_ev-9275.44794
PM7_Electronic_Energy_ev-110363.67449
PM7_Dipole_Debye3.34274
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.274
PM7_LUMO_Energy_ev-0.411
PM7_COSMO_Area_square_ang867.63
PM7_COSMO_Volue_cubic_ang1124.22
PM7_Electron_Affinity_ev0.411
PM7_Ionization_Energy_ev10.274
PM7_Energy_Gap_ev9.863
PM7_Global_Hardness_ev4.9315
PM7_Global_Softness_ev0.2027780594139714
PM7_Chemical_Potential_ev-5.3425
PM7_Electronigativity_ev5.3425
PM7_Back_Donation_Energy_ev-1.232875
PM7_Electrophilicity_ev2.8938767362871336
OPENEYE_Name[(2~{R})-2-(15-methylhexadecanoyloxy)-3-phosphonooxy-propyl] (22~{R})-22-methyltetracosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCC(C)CC)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC(C)C
Canonical_SMILESCC[C@H](CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)O)C
InChI1/C45H89O8P/c1-5-42(4)36-32-28-24-20-16-12-10-8-6-7-9-11-13-17-21-25-29-33-37-44(46)51-39-43(40-52-54(48,49)50)53-45(47)38-34-30-26-22-18-14-15-19-23-27-31-35-41(2)3/h41-43H,5-40H2,1-4H3,(H2,48,49,50)/f/h48-49H
InChI_3D1S/C45H89O8P/c1-5-42(4)36-32-28-24-20-16-12-10-8-6-7-9-11-13-17-21-25-29-33-37-44(46)51-39-43(40-52-54(48,49)50)53-45(47)38-34-30-26-22-18-14-15-19-23-27-31-35-41(2)3/h41-43H,5-40H2,1-4H3,(H2,48,49,50)/t42-,43-/m1/s1
AuxInfo1/1/N:3,4,5,6,9,25,24,26,23,27,22,28,20,21,29,30,18,19,31,32,16,17,33,34,14,15,35,36,12,13,37,38,10,11,39,40,7,8,41,42,43,44,45,1,2,46,47,48,49,50,51,53,52,54/E:(2,3)(48,49,50)/F:3,4,5,6,9,25,24,26,23,27,22,28,20,21,29,30,18,19,31,32,16,17,33,34,14,15,35,36,12,13,37,38,10,11,39,40,7,8,41,42,43,44,45,1,2,46,47,49,50,48,51,53,52,54/E:(2,3)(48,49)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s21;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;;;s4s5s39;s6s9s40;s41s42;d1;d2;;;;s1s41;s2s45;s42;d48s49s50s53;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s49;s50;/rC:;-3.366,2.366,0;-17.3564,1.9378,0;-4.366,16.366,0;-3.366,17.366,0;-15.1244,1.8038,0;-.5,-.866,0;-3.366,3.366,0;-16.4904,1.4378,0;-1,-1.7321,0;-3.366,4.366,0;-1.5,-2.5981,0;-3.366,5.366,0;-2,-3.4641,0;-3.366,6.366,0;-2.5,-4.3301,0;-3.366,7.366,0;-3,-5.1962,0;-3.366,8.366,0;-3.5,-6.0622,0;-3.366,9.366,0;-4.366,-5.5622,0;-5.2321,-5.0622,0;-6.0981,-4.5622,0;-6.9641,-4.0622,0;-7.8301,-3.5622,0;-8.6962,-3.0622,0;-9.5622,-2.5622,0;-3.366,10.366,0;-10.4282,-2.0622,0;-3.366,11.366,0;-11.2942,-1.5622,0;-3.366,12.366,0;-12.1603,-1.0622,0;-3.366,13.366,0;-13.0263,-.5622,0;-3.366,14.366,0;-13.8923,-.0622,0;-3.366,15.366,0;-14.7583,.4378,0;-1.5,.866,0;-3.5,.866,0;-3.366,16.366,0;-15.6244,.9378,0;-2.5,.866,0;1,0,0;-4.2321,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-17.1064,2.3708,0;-17.6064,1.5048,0;-17.7894,2.1878,0;-4.366,15.866,0;-4.366,16.866,0;-4.866,16.366,0;-3.866,17.366,0;-2.866,17.366,0;-3.366,17.866,0;-14.6913,1.5538,0;-15.5574,2.0538,0;-14.8744,2.2369,0;-.067,-1.116,0;-.933,-.616,0;-3.866,3.366,0;-2.866,3.366,0;-16.7404,1.0048,0;-16.2404,1.8708,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.866,4.366,0;-2.866,4.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.866,5.366,0;-2.866,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.866,6.366,0;-2.866,6.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.866,7.366,0;-2.866,7.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.866,8.366,0;-2.866,8.366,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2.866,9.366,0;-3.866,9.366,0;-4.116,-5.1292,0;-4.616,-5.9952,0;-4.9821,-4.6292,0;-5.4821,-5.4952,0;-5.8481,-4.1292,0;-6.3481,-4.9952,0;-6.7141,-3.6292,0;-7.2141,-4.4952,0;-7.5801,-3.1292,0;-8.0801,-3.9952,0;-8.4462,-2.6292,0;-8.9462,-3.4952,0;-9.3122,-2.1292,0;-9.8122,-2.9952,0;-2.866,10.366,0;-3.866,10.366,0;-10.1782,-1.6292,0;-10.6782,-2.4952,0;-2.866,11.366,0;-3.866,11.366,0;-11.0442,-1.1292,0;-11.5442,-1.9952,0;-2.866,12.366,0;-3.866,12.366,0;-11.9103,-.6292,0;-12.4103,-1.4952,0;-2.866,13.366,0;-3.866,13.366,0;-12.7763,-.1292,0;-13.2763,-.9952,0;-2.866,14.366,0;-3.866,14.366,0;-13.6423,.3708,0;-14.1423,-.4952,0;-3.866,15.366,0;-2.866,15.366,0;-14.5083,.8708,0;-15.0083,.0048,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.866,16.366,0;-15.8744,.5048,0;-2.5,.366,0;-5.933,-.384,0;-5.933,2.116,0;
DuplicatesChEBI184334_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184334_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184334_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184334_s0.sdf