CompChem-Database: details for selected entry

ChEBI178670_s0 (94782)

FormulaC40H79O10P
MW751.03
InChIKeyCOQWJWFHZUPHCO-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds129
Rotat_Bonds45
Unbranched_Chain18
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP12.84
logP10.671
PSA158.63
MR211.283
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-663.12379
PM7_Total_Energy_ev-9115.38948
PM7_Electronic_Energy_ev-107365.74346
PM7_Dipole_Debye5.39827
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.089
PM7_LUMO_Energy_ev-0.491
PM7_COSMO_Area_square_ang788.7
PM7_COSMO_Volue_cubic_ang1075.44
PM7_Electron_Affinity_ev0.491
PM7_Ionization_Energy_ev10.089
PM7_Energy_Gap_ev9.598
PM7_Global_Hardness_ev4.799
PM7_Global_Softness_ev0.20837674515524068
PM7_Chemical_Potential_ev-5.29
PM7_Electronigativity_ev5.29
PM7_Back_Donation_Energy_ev-1.19975
PM7_Electrophilicity_ev2.9156178370493855
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-pentadecanoyloxy-ethyl] nonadecanoate
SMILESC(=O)(CCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCCCCCCCCC
InChI1/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/f/h45H
InChI_3D1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1
AuxInfo1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,31,29,33,34,32,30,25,26,21,22,17,18,13,14,9,10,5,6,35,37,36,38,39,40,1,2,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:4,3,8,7,12,11,16,15,20,19,24,23,28,27,31,29,33,34,32,30,25,26,21,22,17,18,13,14,9,10,5,6,35,37,36,38,39,40,1,2,44,45,41,42,46,43,47,49,50,48,51/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25s27;s26;s28;s30;s31;s32s33;;;;;s35s37;s36s38;d1;d2;;s35;s39;;s1s36;s2s40;s37;s38;d43s46s49s50;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;s40;s44;s45;s46;/rC:;-1.634,2.366,0;-7,-12.1244,0;-1.634,20.366,0;-.5,-.866,0;-1.634,3.366,0;-6.5,-11.2583,0;-1.634,19.366,0;-1,-1.7321,0;-1.634,4.366,0;-6,-10.3923,0;-1.634,18.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-5.5,-9.5263,0;-1.634,17.366,0;-2,-3.4641,0;-1.634,6.366,0;-5,-8.6603,0;-1.634,16.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-4.5,-7.7942,0;-1.634,15.366,0;-3,-5.1962,0;-1.634,8.366,0;-4,-6.9282,0;-1.634,14.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-1.634,13.366,0;-1.634,10.366,0;-1.634,12.366,0;-1.634,11.366,0;-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;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-1.134,20.366,0;-2.134,20.366,0;-1.634,20.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-2.134,19.366,0;-1.134,19.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.134,4.366,0;-2.134,4.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-2.134,18.366,0;-1.134,18.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.134,17.366,0;-1.134,17.366,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.134,6.366,0;-2.134,6.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.134,16.366,0;-1.134,16.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.134,15.366,0;-1.134,15.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.134,8.366,0;-2.134,8.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.134,14.366,0;-1.134,14.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.134,9.366,0;-2.134,9.366,0;-2.134,13.366,0;-1.134,13.366,0;-1.134,10.366,0;-2.134,10.366,0;-2.134,12.366,0;-1.134,12.366,0;-1.134,11.366,0;-2.134,11.366,0;-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;
DuplicatesChEBI178670_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178670_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178670_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178670_s0.sdf