CompChem-Database: details for selected entry

ChEBI190217_s0 (104316)

FormulaC41H79N2O6P
MW727.06
InChIKeyJRFVLNCYOWUUOV-UBYUDQPVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds129
Rotat_Bonds39
Unbranched_Chain17
Chiral_Centers2
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP10.44
logP11.1336
PSA114.9
MR216.312
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-406.17547
PM7_Total_Energy_ev-8426.18497
PM7_Electronic_Energy_ev-113788.73928
PM7_Dipole_Debye14.11336
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.932
PM7_LUMO_Energy_ev-0.417
PM7_COSMO_Area_square_ang714.38
PM7_COSMO_Volue_cubic_ang1066.05
PM7_Electron_Affinity_ev0.417
PM7_Ionization_Energy_ev7.932
PM7_Energy_Gap_ev7.515
PM7_Global_Hardness_ev3.7575
PM7_Global_Softness_ev0.2661343978709248
PM7_Chemical_Potential_ev-4.1745
PM7_Electronigativity_ev4.1745
PM7_Back_Donation_Energy_ev-0.939375
PM7_Electrophilicity_ev2.3188889221556885
OPENEYE_Name[(~{E},2~{S},3~{S})-3-hydroxy-2-[[(3~{E},6~{E})-octadeca-3,6-dienoyl]amino]octadec-5-enyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(CC=CCCCCCCCCCCCC)O)CC=CCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCC/C=C/C[C@@H]([C@@H](NC(=O)C/C=C/C/C=C/CCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI1/C41H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h25,27,30-33,39-40,44H,6-24,26,28-29,34-38H2,1-5H3,(H-,42,45,46,47)/f/h42H
InChI_3D1S/C41H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h25,27,30-33,39-40,44H,6-24,26,28-29,34-38H2,1-5H3,(H-,42,45,46,47)/p+1/b27-25+,32-30+,33-31+/t39-,40-/m0/s1
AuxInfo1/2/N:8,9,10,11,12,18,19,22,23,26,27,30,31,34,35,32,36,28,33,24,20,29,15,25,4,21,2,16,13,5,1,6,3,17,14,37,38,39,40,41,7,42,43,47,45,44,46,48,49,50/E:(3,4,5)(46,47)/F:m/E:m/CRV:43+1,46-1/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;s1s2;s3s7;s4;s5;s6;s8;s9;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33s35;;s37;;s39;s17s40;s7s40;s10s11s12s37;;d7;;s41;s38;s39;s44d46s48s49;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s41;s42;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.0981,-6.8301,0;-2.0981,-5.8301,0;.5,-2.5981,0;-6,12.1244,0;-12.4904,-12.8301,0;7.4282,-.3301,0;6.0622,.0359,0;7.0622,-1.6962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-2.9641,-7.3301,0;-1.2321,-5.3301,0;-5.5,11.2583,0;-11.6244,-12.3301,0;-1.5,4.3301,0;-3.8301,-7.8301,0;-5,10.3923,0;-10.7583,-11.8301,0;-2,5.1962,0;-4.6962,-8.3301,0;-4.5,9.5263,0;-9.8923,-11.3301,0;-2.5,6.0622,0;-5.5622,-8.8301,0;-4,8.6603,0;-9.0263,-10.8301,0;-3,6.9282,0;-6.4282,-9.3301,0;-3.5,7.7942,0;-8.1603,-10.3301,0;-7.2942,-9.8301,0;5.6962,-1.3301,0;4.8301,-1.8301,0;1.366,-3.8301,0;.5,-4.3301,0;-.366,-4.8301,0;0,-3.4641,0;6.5622,-.8301,0;3.5981,-3.6962,0;1.5,-2.5981,0;2.5981,-1.9641,0;.134,-5.6962,0;3.9641,-2.3301,0;2.2321,-3.3301,0;3.0981,-2.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-1.6651,-7.0801,0;-2.5311,-5.5801,0;-6.433,11.8744,0;-5.567,12.3744,0;-6.25,12.5574,0;-12.7404,-12.3971,0;-12.2404,-13.2631,0;-12.9234,-13.0801,0;7.6782,-.7631,0;7.1782,.1029,0;7.8612,-.0801,0;5.6292,-.2141,0;6.4952,.2859,0;5.8122,.4689,0;6.6292,-1.9462,0;7.4952,-1.4462,0;7.3122,-2.1292,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.2141,-6.8971,0;-2.7141,-7.7631,0;-.9821,-5.7631,0;-1.4821,-4.8971,0;-5.067,11.5083,0;-5.933,11.0083,0;-11.3744,-12.7631,0;-11.8744,-11.8971,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.0801,-7.3971,0;-3.5801,-8.2631,0;-4.567,10.6423,0;-5.433,10.1423,0;-10.5083,-12.2631,0;-11.0083,-11.3971,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.9462,-7.8971,0;-4.4462,-8.7631,0;-4.067,9.7763,0;-4.933,9.2763,0;-9.6423,-11.7631,0;-10.1423,-10.8971,0;-2.933,5.8122,0;-2.067,6.3122,0;-5.8122,-8.3971,0;-5.3122,-9.2631,0;-3.567,8.9103,0;-4.433,8.4103,0;-8.7763,-11.2631,0;-9.2763,-10.3971,0;-3.433,6.6782,0;-2.567,7.1782,0;-6.6782,-8.8971,0;-6.1782,-9.7631,0;-3.067,8.0442,0;-3.933,7.5442,0;-7.9103,-10.7631,0;-8.4103,-9.8971,0;-7.5442,-9.3971,0;-7.0442,-10.2631,0;5.9462,-1.7631,0;5.4462,-.8971,0;4.5801,-1.3971,0;5.0801,-2.2631,0;1.616,-4.2631,0;1.116,-3.3971,0;.75,-4.7631,0;-.616,-4.3971,0;-.5,-3.4641,0;-.116,-6.1292,0;
DuplicatesChEBI190217_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190217_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190217_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190217_s0.sdf