CompChem-Database: details for selected entry

ChEBI34112_s0 (10682)

FormulaC42H84NO7P
MW746.1
InChIKeySIEDNCDNGMIKST-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds135
Rotat_Bonds42
Unbranched_Chain18
Chiral_Centers1
ONatoms8
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP13.25
logP12.2734
PSA101.1
MR220.274
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-478.23675
PM7_Total_Energy_ev-8726.16617
PM7_Electronic_Energy_ev-110151.49806
PM7_Dipole_Debye14.01556
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.033
PM7_LUMO_Energy_ev-0.662
PM7_COSMO_Area_square_ang788.09
PM7_COSMO_Volue_cubic_ang1085.81
PM7_Electron_Affinity_ev0.662
PM7_Ionization_Energy_ev8.033
PM7_Energy_Gap_ev7.371
PM7_Global_Hardness_ev3.6855
PM7_Global_Softness_ev0.271333604666938
PM7_Chemical_Potential_ev-4.3475
PM7_Electronigativity_ev4.3475
PM7_Back_Donation_Energy_ev-0.921375
PM7_Electrophilicity_ev2.5642051621218287
OPENEYE_Name[(2~{R})-3-hexadecoxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILESCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3
InChI_3D1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/p+1/b22-20-/t41-/m1/s1
AuxInfo1/0/N:4,5,6,7,8,12,13,17,18,22,23,25,26,20,27,15,28,10,29,2,30,1,9,31,14,32,19,33,24,34,21,35,16,36,11,37,38,39,40,41,42,3,43,45,44,46,48,49,50,47,51/E:(3,4,5)(45,46)/CRV:43+1,45-1/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s23;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;s36;s37;;;s40s41;s6s7s8s37;;d3;;s3s42;s38s40;s39;s41;s44d46s49s50;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-19.5885,-.3397,0;2.9282,12.6603,0;1.5622,13.0263,0;2.5622,11.2942,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-18.7224,.1603,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-17.8564,.6603,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-16.9904,1.1603,0;-2,3.4641,0;-4.5,-.866,0;-16.1244,1.6603,0;-15.2583,2.1603,0;-14.3923,2.6603,0;-13.5263,3.1603,0;-12.6603,3.6603,0;-11.7942,4.1603,0;-10.9282,4.6603,0;-10.0622,5.1603,0;-9.1962,5.6603,0;-8.3301,6.1603,0;-7.4641,6.6603,0;1.1962,11.6603,0;-6.5981,7.1603,0;.3301,11.1603,0;-4.866,8.1603,0;-3.134,9.1603,0;-4,8.6603,0;2.0622,12.1603,0;-.9019,9.2942,0;-5,6.9282,0;-1.9019,11.0263,0;-3.5,7.7942,0;-5.7321,7.6603,0;-.5359,10.6603,0;-2.268,9.6603,0;-1.4019,10.1603,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-19.8385,.0933,0;-19.3385,-.7728,0;-20.0215,-.5897,0;2.6782,13.0933,0;3.1782,12.2272,0;3.3612,12.9103,0;1.9952,13.2763,0;1.1292,12.7763,0;1.3122,13.4593,0;2.1292,11.0442,0;2.9952,11.5442,0;2.8122,10.8612,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,5.8122,0;-3.067,6.3122,0;-7.5,-.366,0;-7.5,-1.366,0;-18.4724,-.2728,0;-18.9724,.5933,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.433,4.9462,0;-2.567,5.4462,0;-6.5,-.366,0;-6.5,-1.366,0;-17.6064,.2272,0;-18.1064,1.0933,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.5,-.366,0;-5.5,-1.366,0;-16.7404,.7272,0;-17.2404,1.5933,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;-15.8744,1.2272,0;-16.3744,2.0933,0;-15.0083,1.7272,0;-15.5083,2.5933,0;-14.1423,2.2272,0;-14.6423,3.0933,0;-13.2763,2.7272,0;-13.7763,3.5933,0;-12.4103,3.2272,0;-12.9103,4.0933,0;-11.5442,3.7272,0;-12.0442,4.5933,0;-10.6782,4.2272,0;-11.1782,5.0933,0;-9.8122,4.7272,0;-10.3122,5.5933,0;-8.9462,5.2272,0;-9.4462,6.0933,0;-8.0801,5.7272,0;-8.5801,6.5933,0;-7.2141,6.2272,0;-7.7141,7.0933,0;.9462,12.0933,0;1.4462,11.2272,0;-6.3481,6.7272,0;-6.8481,7.5933,0;.0801,11.5933,0;.5801,10.7272,0;-5.116,8.5933,0;-4.616,7.7272,0;-3.384,9.5933,0;-2.884,8.7272,0;-4.25,9.0933,0;
DuplicatesChEBI34112_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34112_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34112_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34112_s0.sdf