CompChem-Database: details for selected entry

ChEBI183621_s0 (98424)

FormulaC36H63O12P
MW718.86
InChIKeyXNLMBDDHOWGDJY-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms112
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds111
Rotat_Bonds40
Unbranched_Chain17
Chiral_Centers2
ONatoms12
HB_Donor3
HB_Acceptor8
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP7.32
logP7.0206
PSA192.77
MR191.507
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-639.33342
PM7_Total_Energy_ev-8995.5937
PM7_Electronic_Energy_ev-107385.54456
PM7_Dipole_Debye4.75938
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.5
PM7_LUMO_Energy_ev-1.297
PM7_COSMO_Area_square_ang672.87
PM7_COSMO_Volue_cubic_ang968.22
PM7_Electron_Affinity_ev1.297
PM7_Ionization_Energy_ev9.5
PM7_Energy_Gap_ev8.203
PM7_Global_Hardness_ev4.1015
PM7_Global_Softness_ev0.2438132390588809
PM7_Chemical_Potential_ev-5.3985
PM7_Electronigativity_ev5.3985
PM7_Back_Donation_Energy_ev-1.025375
PM7_Electrophilicity_ev3.5528224125320005
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-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)OCC(CO)O)C=O
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C36H63O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-35(41)45-30-34(31-47-49(43,44)46-29-33(40)28-38)48-36(42)26-21-18-15-16-19-23-32(39)24-22-27-37/h9-10,22,24,27,33-34,38,40H,2-8,11-21,23,25-26,28-31H2,1H3,(H,43,44)/f/h43H
InChI_3D1S/C36H63O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-35(41)45-30-34(31-47-49(43,44)46-29-33(40)28-38)48-36(42)26-21-18-15-16-19-23-32(39)24-22-27-37/h9-10,22,24,27,33-34,38,40H,2-8,11-21,23,25-26,28-31H2,1H3,(H,43,44)/b10-9-,24-22+/t33-,34+/m0/s1
AuxInfo1/1/N:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,1,12,2,13,14,5,31,33,32,34,6,35,36,7,8,37,42,38,43,39,40,41,44,45,47,48,46,49/E:(43,44)/F:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,1,12,2,13,14,5,31,33,32,34,6,35,36,7,8,37,42,38,43,39,40,44,41,45,47,48,46,49/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;;;s31s33;s32s34;d5;d6;d7;d8;;s31;s35;;s7s32;s8s36;s33;s34;d41s44s47s48;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;s42;s43;s44;/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;-7.5981,-3.6962,0;-6.134,-9.1603,0;-8.5981,-5.4282,0;-7.866,-8.1603,0;-8.0981,-4.5622,0;-7,-8.6603,0;-1.5,.866,0;-2,0,0;-6.134,-11.1603,0;-5,-8.6603,0;-10.4641,-6.6603,0;-7.0981,-2.8301,0;-8.9641,-4.0622,0;-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;-7.1651,-3.9462,0;-8.0311,-3.4462,0;-6.384,-9.5933,0;-5.884,-8.7272,0;-9.0311,-5.1782,0;-8.1651,-5.6782,0;-7.616,-7.7272,0;-8.116,-8.5933,0;-7.6651,-4.8122,0;-7.25,-9.0933,0;-6.5981,-2.8301,0;-8.9641,-3.5622,0;-10.5981,-8.0263,0;
DuplicatesChEBI183621_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183621_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183621_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183621_s0.sdf