CompChem-Database: details for selected entry

ChEBI185376_s0 (100008)

FormulaC33H66O13P2
MW732.82
InChIKeyZANZEFHWVVZWAB-XELKVOHMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms114
Number_Heavy_Atoms48
Number_Rings0
Number_Bonds113
Rotat_Bonds39
Unbranched_Chain10
Chiral_Centers3
ONatoms13
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP8.56
logP7.7691
PSA214.97
MR188.544
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-825.11773
PM7_Total_Energy_ev-9143.57816
PM7_Electronic_Energy_ev-112382.30691
PM7_Dipole_Debye4.17682
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.089
PM7_LUMO_Energy_ev-0.583
PM7_COSMO_Area_square_ang644.97
PM7_COSMO_Volue_cubic_ang948.79
PM7_Electron_Affinity_ev0.583
PM7_Ionization_Energy_ev10.089
PM7_Energy_Gap_ev9.506
PM7_Global_Hardness_ev4.753
PM7_Global_Softness_ev0.2103934357248054
PM7_Chemical_Potential_ev-5.336
PM7_Electronigativity_ev5.336
PM7_Back_Donation_Energy_ev-1.18825
PM7_Electrophilicity_ev2.995255207237534
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-2-[(10~{R})-10-methyldodecanoyl]oxy-propyl] 12-methyltridecanoate
SMILESC(=O)(CCCCCCCCCCC(C)C)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCCC(C)CC
Canonical_SMILESCC[C@H](CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)COC(=O)CCCCCCCCCCC(C)C)C
InChI1/C33H66O13P2/c1-5-29(4)21-17-13-10-11-15-19-23-33(36)46-31(27-45-48(40,41)44-25-30(34)24-43-47(37,38)39)26-42-32(35)22-18-14-9-7-6-8-12-16-20-28(2)3/h28-31,34H,5-27H2,1-4H3,(H,40,41)(H2,37,38,39)/f/h37-38,40H
InChI_3D1S/C33H66O13P2/c1-5-29(4)21-17-13-10-11-15-19-23-33(36)46-31(27-45-48(40,41)44-25-30(34)24-43-47(37,38)39)26-42-32(35)22-18-14-9-7-6-8-12-16-20-28(2)3/h28-31,34H,5-27H2,1-4H3,(H,40,41)(H2,37,38,39)/t29-,30+,31-/m1/s1
AuxInfo1/1/N:3,4,5,6,9,18,16,19,14,17,15,21,20,12,13,22,23,10,11,24,25,7,8,28,29,26,27,30,31,33,32,1,2,38,34,35,36,39,40,37,41,42,44,46,45,43,47,48/E:(2,3)(37,38,39)(40,41)/F:3,4,5,6,9,18,16,19,14,17,15,21,20,12,13,22,23,10,11,24,25,7,8,28,29,26,27,30,31,33,32,1,2,38,34,35,39,40,36,41,37,42,44,46,45,43,47,48/E:(2,3)(37,38)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s17;s19;s21;s20;s22;s23;;;;;s4s5s24;s6s9s25;s26s27;s28s29;d1;d2;;;s33;;;;s1s26;s2s32;s28;s27;s29;d36s39s40s44;d37s41s45s46;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;s31;s32;s33;s38;s39;s40;s41;/rC:;-1.2321,2.5981,0;-10.7583,8.0981,0;-6.366,-9.0263,0;-6,-10.3923,0;-9.5263,6.232,0;-.5,-.866,0;-2.0981,3.0981,0;-9.8923,7.5981,0;-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;-3.5,-6.0622,0;-6.4282,5.5981,0;-4,-6.9282,0;-4.5,-7.7942,0;-7.2942,6.0981,0;-5,-8.6603,0;-8.1603,6.5981,0;0,1.7321,0;1,3.4641,0;5.4641,3.1961,0;3.7321,4.1962,0;-5.5,-9.5263,0;-9.0263,7.0981,0;.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;-10.5083,8.5311,0;-11.0083,7.6651,0;-11.1913,8.3481,0;-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;-9.0933,5.982,0;-9.9593,6.482,0;-9.7763,5.799,0;-.067,-1.116,0;-.933,-.616,0;-1.8481,3.5311,0;-2.3481,2.6651,0;-10.1423,7.1651,0;-9.6423,8.0311,0;-.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;-3.933,-5.8122,0;-3.067,-6.3122,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-8.4103,6.1651,0;-7.9103,7.0311,0;.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;-5.067,-9.7763,0;-8.7763,7.5311,0;.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;
DuplicatesChEBI185376_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185376_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185376_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185376_s0.sdf