CompChem-Database: details for selected entry

ChEBI185095_s0_p7 (99761)

FormulaC48H83NO9P
MW849.16
InChIKeyIMPNVTNIOWYGKT-TUTIOUMVNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms144
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds143
Rotat_Bonds46
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.15
logP12.2631
PSA166.04
MR250.108
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-552.69715
PM7_Total_Energy_ev-10041.39167
PM7_Electronic_Energy_ev-131795.32465
PM7_Dipole_Debye32.74847
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.218
PM7_LUMO_Energy_ev2.377
PM7_COSMO_Area_square_ang868.33
PM7_COSMO_Volue_cubic_ang1209.3
PM7_Electron_Affinity_ev-2.377
PM7_Ionization_Energy_ev6.218
PM7_Energy_Gap_ev8.595
PM7_Global_Hardness_ev4.2975
PM7_Global_Softness_ev0.2326934264107039
PM7_Chemical_Potential_ev-1.9205
PM7_Electronigativity_ev1.9205
PM7_Back_Donation_Energy_ev-1.074375
PM7_Electrophilicity_ev0.429123938336242
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-icosoxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C48H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,45-46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-44,49H2,1-2H3,(H,51,52)(H,53,54)/p-1/fC48H83NO9P/h49H/q-1
InChI_3D1S/C48H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,45-46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-44,49H2,1-2H3,(H,51,52)(H,53,54)/p+1/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t45-,46+/m1/s1
AuxInfo1/1/N:15,16,22,25,11,26,9,27,20,28,7,29,5,30,18,31,3,32,1,33,17,34,2,4,35,19,36,6,37,8,38,21,39,10,40,12,41,23,42,24,43,45,46,44,48,47,13,14,49,50,51,53,52,54,56,58,57,55,59/E:(51,52)(53,54)/F:m/E:m/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;;;;s14s44;s45s46;s47;d13;d14;;s14;;s13s48;s43s45;s44;s46;d52s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s48;s49;s49;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-3,6.9282,0;-4.5,9.5263,0;.1962,15.1244,0;-4.5,-4.3301,0;-23.5526,.2583,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-3.5,7.7942,0;-4,8.6603,0;-22.6865,.7583,0;-21.8205,1.2583,0;-20.9545,1.7583,0;-20.0885,2.2583,0;-19.2224,2.7583,0;-18.3564,3.2583,0;-17.4904,3.7583,0;-16.6244,4.2583,0;-15.7583,4.7583,0;-14.8923,5.2583,0;-14.0263,5.7583,0;-13.1603,6.2583,0;-12.2942,6.7583,0;-11.4282,7.2583,0;-10.5622,7.7583,0;-9.6962,8.2583,0;-8.8301,8.7583,0;-7.9641,9.2583,0;-7.0981,9.7583,0;-.1699,13.7583,0;-5.366,10.7583,0;-3.634,11.7583,0;.6962,14.2583,0;-4.5,11.2583,0;1.5622,14.7583,0;-5.5,9.5263,0;-.8038,15.1244,0;-1.4019,11.8923,0;.6962,15.9904,0;-2.4019,13.6244,0;-4,10.3923,0;-6.232,10.2583,0;-1.0359,13.2583,0;-2.7679,12.2583,0;-1.9019,12.7583,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-1.75,7.3612,0;-6,-2.5981,0;-3.25,6.4952,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-23.8026,.6914,0;-23.3026,-.1747,0;-23.9856,.0083,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.067,6.3122,0;-1.933,5.8122,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-3.067,8.0442,0;-3.933,7.5442,0;-4.433,8.4103,0;-3.567,8.9103,0;-22.4365,.3253,0;-22.9365,1.1914,0;-21.5705,.8253,0;-22.0705,1.6914,0;-20.7045,1.3253,0;-21.2045,2.1914,0;-19.8385,1.8253,0;-20.3385,2.6914,0;-18.9724,2.3253,0;-19.4724,3.1914,0;-18.1064,2.8253,0;-18.6064,3.6914,0;-17.2404,3.3253,0;-17.7404,4.1914,0;-16.3744,3.8253,0;-16.8744,4.6913,0;-15.5083,4.3253,0;-16.0083,5.1913,0;-14.6423,4.8253,0;-15.1423,5.6913,0;-13.7763,5.3253,0;-14.2763,6.1913,0;-12.9103,5.8253,0;-13.4103,6.6913,0;-12.0442,6.3253,0;-12.5442,7.1913,0;-11.1782,6.8253,0;-11.6782,7.6913,0;-10.3122,7.3253,0;-10.8122,8.1913,0;-9.4462,7.8253,0;-9.9462,8.6913,0;-8.5801,8.3253,0;-9.0801,9.1913,0;-7.7141,8.8253,0;-8.2141,9.6913,0;-6.8481,9.3253,0;-7.3481,10.1913,0;-.4199,14.1913,0;.0801,13.3253,0;-5.616,11.1913,0;-5.116,10.3253,0;-3.384,11.3253,0;-3.884,12.1913,0;.9462,13.8253,0;-4.75,11.6913,0;1.8122,14.3253,0;1.3122,15.1913,0;1.9952,15.0083,0;
DuplicatesChEBI185095_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185095_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185095_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185095_s0_p7.sdf