CompChem-Database: details for selected entry

ChEBI185098_s0 (99763)

FormulaC35H69O10P
MW680.9
InChIKeyMUHFJVIORYXYQE-JGQOHXQGNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms115
Number_Heavy_Atoms46
Number_Rings0
Number_Bonds114
Rotat_Bonds38
Unbranched_Chain10
Chiral_Centers3
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP9.89
logP8.4323
PSA158.63
MR187.248
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-640.65015
PM7_Total_Energy_ev-8365.64906
PM7_Electronic_Energy_ev-95517.33891
PM7_Dipole_Debye6.46153
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.914
PM7_LUMO_Energy_ev-0.393
PM7_COSMO_Area_square_ang705.81
PM7_COSMO_Volue_cubic_ang914.16
PM7_Electron_Affinity_ev0.393
PM7_Ionization_Energy_ev9.914
PM7_Energy_Gap_ev9.521
PM7_Global_Hardness_ev4.7605
PM7_Global_Softness_ev0.2100619682806428
PM7_Chemical_Potential_ev-5.1535
PM7_Electronigativity_ev5.1535
PM7_Back_Donation_Energy_ev-1.190125
PM7_Electrophilicity_ev2.7894719304694884
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-(12-methyltridecanoyloxy)ethyl] (12~{R})-12-methyltetradecanoate
SMILESC(=O)(CCCCCCCCCCC(C)C)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC(C)CC
Canonical_SMILESOC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCCCC(C)C)O)O
InChI1/C35H69O10P/c1-5-31(4)23-19-15-11-7-9-13-17-21-25-35(39)45-33(29-44-46(40,41)43-27-32(37)26-36)28-42-34(38)24-20-16-12-8-6-10-14-18-22-30(2)3/h30-33,36-37H,5-29H2,1-4H3,(H,40,41)/f/h40H
InChI_3D1S/C35H69O10P/c1-5-31(4)23-19-15-11-7-9-13-17-21-25-35(39)45-33(29-44-46(40,41)43-27-32(37)26-36)28-42-34(38)24-20-16-12-8-6-10-14-18-22-30(2)3/h30-33,36-37H,5-29H2,1-4H3,(H,40,41)/t31-,32+,33-/m1/s1
AuxInfo1/1/N:3,4,5,6,9,18,19,16,17,20,21,14,15,22,23,12,13,24,25,10,11,26,27,7,8,28,30,29,31,32,33,34,35,1,2,39,40,36,37,38,41,42,44,45,43,46/E:(2,3)(40,41)/F:3,4,5,6,9,18,19,16,17,20,21,14,15,22,23,12,13,24,25,10,11,26,27,7,8,28,30,29,31,32,33,34,35,1,2,39,40,36,37,41,38,42,44,45,43,46/E:(2,3)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;;;;;s4s5s26;s6s9s27;s28s30;s29s31;d1;d2;;s28;s34;;s1s29;s2s35;s30;s31;d38s41s44s45;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;s33;s34;s35;s39;s40;s41;/rC:;-1.2321,2.5981,0;-12.4904,9.0981,0;-6.366,-9.0263,0;-6,-10.3923,0;-10.2583,8.9641,0;-.5,-.866,0;-2.0981,3.0981,0;-11.6244,8.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-2,-3.4641,0;-4.6962,4.5981,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-3,-5.1962,0;-6.4282,5.5981,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-4,-6.9282,0;-8.1603,6.5981,0;-4.5,-7.7942,0;-9.0263,7.0981,0;-5,-8.6603,0;-9.8923,7.5981,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-5.5,-9.5263,0;-10.7583,8.0981,0;-.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;-12.2404,9.5311,0;-12.7404,8.6651,0;-12.9234,9.3481,0;-6.116,-8.5933,0;-6.616,-9.4593,0;-6.799,-8.7763,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-9.8253,8.7141,0;-10.6913,9.2141,0;-10.0083,9.3971,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-11.8744,8.1651,0;-11.3744,9.0311,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.7141,4.0311,0;-3.2141,3.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-1.7141,6.7631,0;-1.2141,7.6292,0;-.433,1.9821,0;.433,1.4821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-5.067,-9.7763,0;-11.0083,7.6651,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;
DuplicatesChEBI185098_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185098_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185098_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185098_s0.sdf