CompChem-Database: details for selected entry

ChEBI184741_s0_p7 (99444)

FormulaC36H61NO12P
MW730.85
InChIKeyGAHCNNRURRLORZ-QBKVWSCANA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms113
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds112
Rotat_Bonds39
Unbranched_Chain17
Chiral_Centers2
ONatoms13
HB_Donor3
HB_Acceptor8
OpenEye_HB_Donors3
OpenEye_HB_Acceptors8
Lipinski_HB_Donors1
Lipinski_HB_Acceptors13
Lipinski_Violations2
XLogP30
XLogP4.43
logP6.3625
PSA217.25
MR194.92
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-689.14157
PM7_Total_Energy_ev-9157.66923
PM7_Electronic_Energy_ev-111000.80236
PM7_Dipole_Debye15.60586
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.364
PM7_LUMO_Energy_ev0.33
PM7_COSMO_Area_square_ang666.53
PM7_COSMO_Volue_cubic_ang978.27
PM7_Electron_Affinity_ev-0.33
PM7_Ionization_Energy_ev6.364
PM7_Energy_Gap_ev6.694
PM7_Global_Hardness_ev3.347
PM7_Global_Softness_ev0.2987750224081267
PM7_Chemical_Potential_ev-3.017
PM7_Electronigativity_ev3.017
PM7_Back_Donation_Energy_ev-0.83675
PM7_Electrophilicity_ev1.3597682999701226
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(~{E})-9,12-dioxododec-10-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CC(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])C=O
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C36H62NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-34(40)46-28-32(29-47-50(44,45)48-30-33(37)36(42)43)49-35(41)26-21-18-15-16-19-23-31(39)24-22-27-38/h9-10,22,24,27,32-33H,2-8,11-21,23,25-26,28-30,37H2,1H3,(H,42,43)(H,44,45)/p-1/fC36H61NO12P/h37H/q-1
InChI_3D1S/C36H62NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-34(40)46-28-32(29-47-50(44,45)48-30-33(37)36(42)43)49-35(41)26-21-18-15-16-19-23-31(39)24-22-27-38/h9-10,22,24,27,32-33H,2-8,11-21,23,25-26,28-30,37H2,1H3,(H,42,43)(H,44,45)/p+1/b10-9-,24-22+/t32-,33+/m1/s1
AuxInfo1/1/N:10,16,22,28,30,24,18,12,4,3,11,17,23,29,31,25,26,27,19,20,21,1,13,2,14,15,5,33,34,32,6,36,35,7,8,9,37,38,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;s3;s4;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s26;s24s28;s25s27;;;;s9s32;s33s34;s35;d5;d6;d7;d8;d9;;s9;;s7s33;s8s36;s32;s34;d43s45s48s49;s1;s2;s3;s4;s5;s10;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;s37;s37;s37;/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;-12.6962,-6.5263,0;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;-11.3301,-6.1603,0;-6.134,-9.1603,0;-7.866,-8.1603,0;-12.1962,-5.6603,0;-7,-8.6603,0;-13.0622,-5.1603,0;-1.5,.866,0;-2,0,0;-6.134,-11.1603,0;-5,-8.6603,0;-12.1962,-7.3923,0;-9.0981,-6.2942,0;-13.6962,-6.5263,0;-10.0981,-8.0263,0;-5.2679,-9.6603,0;-6.5,-7.7942,0;-10.4641,-6.6603,0;-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;-11.5801,-6.5933,0;-11.0801,-5.7272,0;-6.384,-9.5933,0;-5.884,-8.7272,0;-7.616,-7.7272,0;-8.116,-8.5933,0;-11.9462,-5.2272,0;-7.25,-9.0933,0;-12.8122,-4.7272,0;-13.3122,-5.5933,0;-13.4952,-4.9103,0;
DuplicatesChEBI184741_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184741_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184741_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184741_s0_p7.sdf