CompChem-Database: details for selected entry

ChEBI184236_s0_p7 (98967)

FormulaC44H83NO10P
MW817.11
InChIKeyOBVIJGGEHHPAMK-VYLGOMEONA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms141
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds140
Rotat_Bonds47
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.87
logP11.3493
PSA183.11
MR233.45
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-698.80286
PM7_Total_Energy_ev-9848.85865
PM7_Electronic_Energy_ev-125982.50779
PM7_Dipole_Debye45.42969
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.145
PM7_LUMO_Energy_ev2.108
PM7_COSMO_Area_square_ang805.9
PM7_COSMO_Volue_cubic_ang1147.34
PM7_Electron_Affinity_ev-2.108
PM7_Ionization_Energy_ev6.145
PM7_Energy_Gap_ev8.253
PM7_Global_Hardness_ev4.1265
PM7_Global_Softness_ev0.24233612019871562
PM7_Chemical_Potential_ev-2.0185
PM7_Electronigativity_ev2.0185
PM7_Back_Donation_Energy_ev-1.031625
PM7_Electrophilicity_ev0.49368014661335274
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-icosanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,40-41H,3-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H83NO10P/h45H/q-1
InChI_3D1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,40-41H,3-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b21-18-/t40-,41+/m1/s1
AuxInfo1/1/N:7,6,13,12,19,18,25,24,29,27,31,21,33,15,35,9,37,2,39,38,1,36,34,8,32,14,30,20,28,26,22,23,16,17,10,11,41,42,40,44,43,3,4,5,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21s24;s22;s25;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;;s5s40;s41s42;s43;d3;d4;d5;;s5;;s3s41;s4s44;s40;s42;d49s51s54s55;s1;s2;s6;s6;s6;s7;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s45;s45;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;-11.1962,5.6603,0;-8.5,-.866,0;11.5885,15.1961,0;-.5,.866,0;-1.5,-.866,0;-2.9019,10.2942,0;-3.5,6.0622,0;-7.5,-.866,0;11.0885,16.0622,0;-1,1.7321,0;-2.5,-.866,0;-2.0359,10.7942,0;-3,5.1962,0;-6.5,-.866,0;10.5885,16.9282,0;-1.5,2.5981,0;-3.5,-.866,0;-1.1699,11.2942,0;-2.5,4.3301,0;-5.5,-.866,0;10.0885,17.7942,0;-2,3.4641,0;-4.5,-.866,0;-.3038,11.7942,0;9.2224,17.2942,0;.5622,12.2942,0;8.3564,16.7942,0;1.4282,12.7942,0;7.4904,16.2942,0;2.2942,13.2942,0;6.6244,15.7942,0;3.1603,13.7942,0;5.7583,15.2942,0;4.0263,14.2942,0;4.8923,14.7942,0;-9.8301,5.2942,0;-4.634,8.2942,0;-6.366,7.2942,0;-10.6962,4.7942,0;-5.5,7.7942,0;-11.5622,4.2942,0;-4.634,10.2942,0;-3.5,7.7942,0;-10.6962,6.5263,0;-7.5981,5.4282,0;-12.1962,5.6603,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-8.9641,5.7942,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;12.0215,15.4461,0;11.1555,14.9461,0;11.8385,14.7631,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;10.6555,15.8122,0;11.5215,16.3122,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.2859,11.2272,0;-1.7859,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;10.1555,16.6782,0;11.0215,17.1782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-1.4199,11.7272,0;-.9199,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;10.5215,18.0442,0;9.8385,18.2272,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-.5538,12.2272,0;-.0538,11.3612,0;9.4724,16.8612,0;8.9724,17.7272,0;.3122,12.7272,0;.8122,11.8612,0;8.6064,16.3612,0;8.1064,17.2272,0;1.1782,13.2272,0;1.6782,12.3612,0;7.7404,15.8612,0;7.2404,16.7272,0;2.0442,13.7272,0;2.5442,12.8612,0;6.8744,15.3612,0;6.3744,16.2272,0;2.9103,14.2272,0;3.4103,13.3612,0;6.0083,14.8612,0;5.5083,15.7272,0;3.7763,14.7272,0;4.2763,13.8612,0;5.1423,14.3612,0;4.6423,15.2272,0;-10.0801,5.7272,0;-9.5801,4.8612,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-10.4462,4.3612,0;-5.75,8.2272,0;-11.3122,3.8612,0;-11.8122,4.7272,0;-11.9952,4.0442,0;
DuplicatesChEBI184236_s0_p7;ChEBI191357_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184236_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184236_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184236_s0_p7.sdf