CompChem-Database: details for selected entry

ChEBI186032_s0_p0 (100604)

FormulaC35H62NO10P
MW687.85
InChIKeyRLZMWCOCIJCFAA-KTSXDLBNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms109
Number_Heavy_Atoms47
Number_Rings0
Number_Bonds108
Rotat_Bonds37
Unbranched_Chain17
Chiral_Centers1
ONatoms11
HB_Donor2
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors2
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.85
logP8.3264
PSA178.33
MR187.084
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-551.70755
PM7_Total_Energy_ev-8454.67569
PM7_Electronic_Energy_ev-104755.70436
PM7_Dipole_Debye6.43447
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.56
PM7_LUMO_Energy_ev-1.448
PM7_COSMO_Area_square_ang615.66
PM7_COSMO_Volue_cubic_ang931.7
PM7_Electron_Affinity_ev1.448
PM7_Ionization_Energy_ev9.56
PM7_Energy_Gap_ev8.112
PM7_Global_Hardness_ev4.056
PM7_Global_Softness_ev0.2465483234714004
PM7_Chemical_Potential_ev-5.504
PM7_Electronigativity_ev5.504
PM7_Back_Donation_Energy_ev-1.014
PM7_Electrophilicity_ev3.7344694280078894
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{E})-9,12-dioxododec-10-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILESC(=CC(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)C=O
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C=O)CO[P@](=O)(OCCN)O
InChI1/C35H62NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-34(39)43-30-33(31-45-47(41,42)44-29-27-36)46-35(40)26-21-18-15-16-19-23-32(38)24-22-28-37/h9-10,22,24,28,33H,2-8,11-21,23,25-27,29-31,36H2,1H3,(H,41,42)/f/h41H
InChI_3D1S/C35H62NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-34(39)43-30-33(31-45-47(41,42)44-29-27-36)46-35(40)26-21-18-15-16-19-23-32(38)24-22-28-37/h9-10,22,24,28,33H,2-8,11-21,23,25-27,29-31,36H2,1H3,(H,41,42)/b10-9-,24-22+/t33-/m1/s1
AuxInfo1/1/N:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,1,12,2,13,14,31,5,32,33,34,6,35,7,8,36,37,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,1,12,2,13,14,31,5,32,33,34,6,35,7,8,36,37,38,39,40,42,41,43,45,46,44,47/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s27;s24s26;;s31;;;s33s34;s31;d5;d6;d7;d8;;;s7s33;s8s35;s32;s34;d41s42s45s46;s1;s2;s3;s4;s5;s9;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;s36;s36;s42;/rC:;-.5,-.866,0;1.6603,-14.6603,0;2.5263,-14.1603,0;-.5,.866,0;-1.5,-.866,0;-5.2679,-10.6603,0;-5.5,-7.7942,0;2.5263,-6.1603,0;.7942,-14.1603,0;2.5263,-13.1603,0;-2,-1.7321,0;-4.4019,-11.1603,0;-5,-6.9282,0;2.5263,-7.1603,0;-.0718,-13.6603,0;2.5263,-12.1603,0;-2.5,-2.5981,0;-3.5359,-11.6603,0;-4.5,-6.0622,0;2.5263,-8.1603,0;-.9378,-13.1603,0;2.5263,-11.1603,0;-3,-3.4641,0;-2.6699,-12.1603,0;-4,-5.1962,0;2.5263,-9.1603,0;-1.8038,-12.6603,0;2.5263,-10.1603,0;-3.5,-4.3301,0;-8.0981,-4.5622,0;-8.5981,-5.4282,0;-6.134,-9.1603,0;-7.866,-8.1603,0;-7,-8.6603,0;-7.5981,-3.6962,0;-1.5,.866,0;-2,0,0;-6.134,-11.1603,0;-5,-8.6603,0;-10.4641,-6.6603,0;-10.0981,-8.0263,0;-5.2679,-9.6603,0;-6.5,-7.7942,0;-9.0981,-6.2942,0;-8.732,-7.6603,0;-9.5981,-7.1603,0;.5,0,0;-.25,-1.299,0;1.6603,-15.1603,0;2.9593,-14.4103,0;-.25,1.299,0;2.0263,-6.1603,0;3.0263,-6.1603,0;2.5263,-5.6603,0;1.0442,-13.7272,0;.5442,-14.5933,0;2.0263,-13.1603,0;3.0263,-13.1603,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-4.6519,-11.5933,0;-4.1519,-10.7272,0;-4.567,-7.1782,0;-5.433,-6.6782,0;3.0263,-7.1603,0;2.0263,-7.1603,0;.1782,-13.2272,0;-.3218,-14.0933,0;2.0263,-12.1603,0;3.0263,-12.1603,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-3.7859,-12.0933,0;-3.2859,-11.2272,0;-4.067,-6.3122,0;-4.933,-5.8122,0;3.0263,-8.1603,0;2.0263,-8.1603,0;-.6878,-12.7272,0;-1.1878,-13.5933,0;2.0263,-11.1603,0;3.0263,-11.1603,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-2.9199,-12.5933,0;-2.4199,-11.7272,0;-3.567,-5.4462,0;-4.433,-4.9462,0;3.0263,-9.1603,0;2.0263,-9.1603,0;-1.5538,-12.2272,0;-2.0538,-13.0933,0;2.0263,-10.1603,0;3.0263,-10.1603,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-7.6651,-4.8122,0;-8.5311,-4.3122,0;-9.0311,-5.1782,0;-8.1651,-5.6782,0;-6.384,-9.5933,0;-5.884,-8.7272,0;-7.616,-7.7272,0;-8.116,-8.5933,0;-7.25,-9.0933,0;-7.0981,-3.6962,0;-7.8481,-3.2631,0;-10.5981,-8.0263,0;
DuplicatesChEBI186032_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186032_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186032_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186032_s0_p0.sdf