CompChem-Database: details for selected entry

ChEBI184729_s0_p7 (99430)

FormulaC48H90NO8P
MW840.21
InChIKeyYEZVROTYTJTQOD-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds148
Rotat_Bonds48
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP14.38
logP12.9598
PSA134.78
MR250.053
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-525.81591
PM7_Total_Energy_ev-9839.94692
PM7_Electronic_Energy_ev-126741.10798
PM7_Dipole_Debye10.93678
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.194
PM7_LUMO_Energy_ev0.36
PM7_COSMO_Area_square_ang875.12
PM7_COSMO_Volue_cubic_ang1199.52
PM7_Electron_Affinity_ev-0.36
PM7_Ionization_Energy_ev9.194
PM7_Energy_Gap_ev9.554
PM7_Global_Hardness_ev4.777
PM7_Global_Softness_ev0.20933640360058614
PM7_Chemical_Potential_ev-4.417
PM7_Electronigativity_ev4.417
PM7_Back_Donation_Energy_ev-1.19425
PM7_Electrophilicity_ev2.042064998953318
OPENEYE_Name2-(methylammonio)ethyl [(2~{S})-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH2+]C)O)COC(=O)CCCCCCC/C=CC/C=C/CCCCC
InChI1/C48H90NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-19-17-15-13-11-9-7-5-2/h13,15,18-20,26,46,49H,4-12,14,16-17,21-25,27-45H2,1-3H3,(H,52,53)/f/h49H
InChI_3D1S/C48H90NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-19-17-15-13-11-9-7-5-2/h13,15,18-20,26,46,49H,4-12,14,16-17,21-25,27-45H2,1-3H3,(H,52,53)/p+1/b15-13-,20-18-,26-19-/t46-/m0/s1
AuxInfo1/1/N:10,9,11,20,19,28,27,34,21,36,13,30,3,23,1,15,12,5,2,6,16,24,31,37,39,4,41,14,43,22,42,29,40,35,38,32,33,25,26,17,18,44,45,46,47,48,7,8,49,50,51,52,53,54,56,57,55,58/E:(52,53)/F:m/E:m/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25;s26;s28;s29s32;s30s34;s31;s33;s37;s38;s39;s40;s41s42;;s44;;;s46s47;s11s44;d7;d8;;;s7s46;s8s48;s45;s47;d52s53s56s57;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;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;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;7.3564,-15.7942,0;7.3564,-14.7942,0;-6,-5.1962,0;-4.768,-7.7942,0;2,-5.1962,0;11.7224,-10.2321,0;-10.5,-14.7224,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;8.2224,-16.2942,0;6.4904,-14.2942,0;-5.5,-4.3301,0;-3.9019,-8.2942,0;1.5,-4.3301,0;11.2224,-11.0981,0;.5,-2.5981,0;-3,0,0;8.7224,-15.4282,0;5.6244,-13.7942,0;-5,-3.4641,0;-3.0359,-8.7942,0;1,-3.4641,0;10.7224,-11.9641,0;-3.5,-.866,0;9.2224,-14.5622,0;4.7583,-13.2942,0;-4.5,-2.5981,0;-2.1699,-9.2942,0;10.2224,-12.8301,0;-4,-1.7321,0;9.7224,-13.6962,0;3.8923,-12.7942,0;-1.3038,-9.7942,0;3.0263,-12.2942,0;-.4378,-10.2942,0;2.1603,-11.7942,0;.4282,-10.7942,0;1.2942,-11.2942,0;-9.5,-12.9904,0;-9,-12.1244,0;-6,-6.9282,0;-7,-8.6603,0;-6.5,-7.7942,0;-10,-13.8564,0;-7,-5.1962,0;-4.768,-6.7942,0;-7.134,-10.8923,0;-8.866,-9.8923,0;-5.5,-6.0622,0;-5.634,-8.2942,0;-8.5,-11.2583,0;-7.5,-9.5263,0;-8,-10.3923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;6.9234,-16.0442,0;7.7894,-14.5442,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;11.2894,-9.9821,0;12.1554,-10.4821,0;11.9724,-9.799,0;-10.067,-14.9724,0;-10.933,-14.4724,0;-10.75,-15.1554,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;8.6554,-16.5442,0;7.9724,-16.7272,0;6.2404,-14.7272,0;6.7404,-13.8612,0;-5.933,-4.0801,0;-5.067,-4.5801,0;-3.6519,-7.8612,0;-4.1519,-8.7272,0;1.933,-4.0801,0;1.067,-4.5801,0;11.6554,-11.3481,0;10.7894,-10.8481,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,-.25,0;-3.433,.25,0;8.2894,-15.1782,0;9.1554,-15.6782,0;5.3744,-14.2272,0;5.8744,-13.3612,0;-5.433,-3.2141,0;-4.567,-3.7141,0;-2.7859,-8.3612,0;-3.2859,-9.2272,0;1.433,-3.2141,0;.567,-3.7141,0;11.1554,-12.2141,0;10.2894,-11.7141,0;-3.067,-1.116,0;-3.933,-.616,0;8.7894,-14.3122,0;9.6554,-14.8122,0;4.5083,-13.7272,0;5.0083,-12.8612,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-1.9199,-8.8612,0;-2.4199,-9.7272,0;10.6554,-13.0801,0;9.7894,-12.5801,0;-3.567,-1.9821,0;-4.433,-1.482,0;9.2894,-13.4462,0;10.1554,-13.9462,0;3.6423,-13.2272,0;4.1423,-12.3612,0;-1.0538,-9.3612,0;-1.5538,-10.2272,0;2.7763,-12.7272,0;3.2763,-11.8612,0;-.1878,-9.8612,0;-.6878,-10.7272,0;1.9102,-12.2272,0;2.4103,-11.3612,0;.6782,-10.3612,0;.1782,-11.2272,0;1.0442,-11.7272,0;1.5442,-10.8612,0;-9.067,-13.2404,0;-9.933,-12.7404,0;-9.433,-11.8744,0;-8.567,-12.3744,0;-6.433,-6.6782,0;-5.567,-7.1782,0;-6.567,-8.9103,0;-7.433,-8.4103,0;-6.933,-7.5442,0;-10.433,-13.6064,0;-9.567,-14.1064,0;
DuplicatesChEBI184729_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184729_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184729_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184729_s0_p7.sdf