CompChem-Database: details for selected entry

ChEBI180086_s0_p0 (96015)

FormulaC44H74NO10P
MW808.04
InChIKeyGWPIAXSNCFZTCV-ADLPPCJZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds129
Rotat_Bonds42
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.15
logP11.6464
PSA181.49
MR229.823
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-536.75715
PM7_Total_Energy_ev-9721.63941
PM7_Electronic_Energy_ev-133231.23351
PM7_Dipole_Debye1.53523
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.429
PM7_LUMO_Energy_ev-0.503
PM7_COSMO_Area_square_ang699.71
PM7_COSMO_Volue_cubic_ang1157.93
PM7_Electron_Affinity_ev0.503
PM7_Ionization_Energy_ev9.429
PM7_Energy_Gap_ev8.926
PM7_Global_Hardness_ev4.463
PM7_Global_Softness_ev0.22406453058480844
PM7_Chemical_Potential_ev-4.966
PM7_Electronigativity_ev4.966
PM7_Back_Donation_Energy_ev-1.11575
PM7_Electrophilicity_ev2.762845171409366
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C44H74NO10P/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/h11-14,17-19,21-23,26,28,40-41H,3-10,15-16,20,24-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D1S/C44H74NO10P/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/h11-14,17-19,21-23,26,28,40-41H,3-10,15-16,20,24-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,14-12-,19-17-,21-18-,23-22-,28-26-/t40-,41+/m1/s1
AuxInfo1/1/N:17,16,29,28,37,36,32,31,24,23,11,10,7,6,20,19,3,2,4,21,1,8,12,18,25,5,33,9,38,22,39,30,34,35,26,27,41,42,40,44,43,13,14,15,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:17,16,29,28,37,36,32,31,24,23,11,10,7,6,20,19,3,2,4,21,1,8,12,18,25,5,33,9,38,22,39,30,34,35,26,27,41,42,40,44,43,13,14,15,45,46,47,50,48,51,49,52,55,54,53,56/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;;;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s16;s17;s22;s23;s24;s25;s26;s27s30;s28s31;s29s32;s33;s34s38;;;;s15s40;s41s42;s43;d13;d14;d15;;s15;;s13s41;s14s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s50;s51;/rC:;-.5,-.866,0;6.7583,13.2942,0;5.8923,13.7942,0;-1,1.7321,0;-2.5,-.866,0;8.4904,14.2942,0;4.1603,12.7942,0;-.5,2.5981,0;-3,-1.7321,0;9.3564,13.7942,0;3.2942,13.2942,0;-2.7679,9.7942,0;-3,6.9282,0;-5.0981,2.8301,0;-.5,-6.0622,0;13.6865,16.2942,0;-.5,.866,0;-1.5,-.866,0;7.6244,13.7942,0;5.0263,13.2942,0;-1,3.4641,0;-2.5,-2.5981,0;10.2224,14.2942,0;2.4282,12.7942,0;-1.9019,10.2942,0;-2.5,6.0622,0;-1,-5.1962,0;12.8205,15.7942,0;-1.5,4.3301,0;-2,-3.4641,0;11.0885,14.7942,0;1.5622,12.2942,0;-1.0359,10.7942,0;-2,5.1962,0;-1.5,-4.3301,0;11.9545,15.2942,0;.6962,11.7942,0;-.1699,11.2942,0;-6.0981,4.5622,0;-3.634,8.2942,0;-5.366,7.2942,0;-5.5981,3.6962,0;-4.5,7.7942,0;-6.4641,3.1962,0;-3.634,10.2942,0;-2.5,7.7942,0;-5.5981,1.9641,0;-7.9641,5.7942,0;-4.0981,2.8301,0;-7.5981,7.1603,0;-2.7679,8.7942,0;-4,6.9282,0;-6.5981,5.4282,0;-6.232,6.7942,0;-7.0981,6.2942,0;.5,0,0;-.25,-1.299,0;6.7583,12.7942,0;5.8923,14.2942,0;-1.5,1.7321,0;-2.75,-.433,0;8.4904,14.7942,0;4.1603,12.2942,0;0,2.5981,0;-3.5,-1.7321,0;9.3564,13.2942,0;3.2942,13.7942,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;13.4365,16.7272,0;13.9365,15.8612,0;14.1196,16.5442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;7.3744,14.2272,0;7.8744,13.3612,0;5.2763,12.8612,0;4.7763,13.7272,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;9.9724,14.7272,0;10.4724,13.8612,0;2.6782,12.3612,0;2.1782,13.2272,0;-2.1519,10.7272,0;-1.6519,9.8612,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,-5.4462,0;-.567,-4.9462,0;13.0705,15.3612,0;12.5705,16.2272,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;10.8385,15.2272,0;11.3385,14.3612,0;1.8122,11.8612,0;1.3122,12.7272,0;-1.2859,11.2272,0;-.7859,10.3612,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;12.2045,14.8612,0;11.7045,15.7272,0;.9462,11.3612,0;.4462,12.2272,0;-.4199,11.7272,0;.0801,10.8612,0;-6.5311,4.3122,0;-5.6651,4.8122,0;-3.884,8.7272,0;-3.384,7.8612,0;-5.116,6.8612,0;-5.616,7.7272,0;-5.1651,3.9462,0;-4.75,8.2272,0;-6.4641,2.6962,0;-6.8971,3.4462,0;-3.8481,2.3971,0;-8.0981,7.1603,0;
DuplicatesChEBI180086_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180086_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180086_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180086_s0_p0.sdf