CompChem-Database: details for selected entry

ChEBI184892_s0_p0 (99578)

FormulaC50H94NO10P
MW900.27
InChIKeyVTYPKELJROBCTC-CRAOSHPYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds155
Rotat_Bonds52
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP13.14
logP14.883
PSA181.49
MR260.561
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-670.13844
PM7_Total_Energy_ev-10732.32787
PM7_Electronic_Energy_ev-159216.02961
PM7_Dipole_Debye3.93724
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.657
PM7_LUMO_Energy_ev-0.574
PM7_COSMO_Area_square_ang794.78
PM7_COSMO_Volue_cubic_ang1333.84
PM7_Electron_Affinity_ev0.574
PM7_Ionization_Energy_ev9.657
PM7_Energy_Gap_ev9.083
PM7_Global_Hardness_ev4.5415
PM7_Global_Softness_ev0.2201915666629968
PM7_Chemical_Potential_ev-5.1155
PM7_Electronigativity_ev5.1155
PM7_Back_Donation_Energy_ev-1.135375
PM7_Electrophilicity_ev2.881023918308929
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-tetracosanoyloxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C50H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,46-47H,3-11,13,15-17,19,21-45,51H2,1-2H3,(H,54,55)(H,56,57)/f/h54,56H
InChI_3D1S/C50H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,46-47H,3-11,13,15-17,19,21-45,51H2,1-2H3,(H,54,55)(H,56,57)/b14-12-,20-18-/t46-,47+/m1/s1
AuxInfo1/1/N:9,8,16,15,22,21,26,17,30,11,33,3,35,1,37,10,39,2,41,4,43,45,44,42,12,40,38,18,36,23,34,27,32,31,28,29,24,25,19,20,13,14,47,48,46,50,49,5,6,7,51,52,53,54,56,55,57,58,61,60,59,62/E:(54,55)(56,57)/F:9,8,16,15,22,21,26,17,30,11,33,3,35,1,37,10,39,2,41,4,43,45,44,42,12,40,38,18,36,23,34,27,32,31,28,29,24,25,19,20,13,14,47,48,46,50,49,5,6,7,51,52,53,56,54,57,55,58,61,60,59,62/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27s29;s28;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s44;;;;s7s46;s47s48;s49;d5;d6;d7;;s7;;s5s47;s6s50;s46;s48;d55s57s60s61;s1;s2;s3;s4;s8;s8;s8;s9;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;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s51;s56;s57;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.866,4.2321,0;9.5,2.5981,0;8,-.2679,0;2,-5.1962,0;11.866,27.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11.866,5.2321,0;8.5,2.5981,0;1.5,-4.3301,0;11.866,26.2321,0;.5,-2.5981,0;1.5,2.5981,0;11.866,6.2321,0;7.5,2.5981,0;1,-3.4641,0;11.866,25.2321,0;2.5,2.5981,0;11.866,7.2321,0;6.5,2.5981,0;11.866,24.2321,0;3.5,2.5981,0;11.866,8.2321,0;5.5,2.5981,0;11.866,23.2321,0;4.5,2.5981,0;11.866,9.2321,0;11.866,22.2321,0;11.866,10.2321,0;11.866,21.2321,0;11.866,11.2321,0;11.866,20.2321,0;11.866,12.2321,0;11.866,19.2321,0;11.866,13.2321,0;11.866,18.2321,0;11.866,14.2321,0;11.866,17.2321,0;11.866,15.2321,0;11.866,16.2321,0;9,-1.2679,0;11,2.7321,0;11,.7321,0;8,-1.2679,0;11,1.7321,0;7,-1.2679,0;12.732,3.7321,0;10,3.4641,0;7.134,.2321,0;11,-2.2679,0;8.866,.2321,0;12,-1.2679,0;11,3.7321,0;10,1.7321,0;10,-1.2679,0;11,-.2679,0;11,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.366,27.2321,0;11.366,27.2321,0;11.866,27.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;12.366,5.2321,0;11.366,5.2321,0;8.5,3.0981,0;8.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;11.366,26.2321,0;12.366,26.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;12.366,6.2321,0;11.366,6.2321,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;11.366,25.2321,0;12.366,25.2321,0;2.5,2.0981,0;2.5,3.0981,0;12.366,7.2321,0;11.366,7.2321,0;6.5,3.0981,0;6.5,2.0981,0;11.366,24.2321,0;12.366,24.2321,0;3.5,2.0981,0;3.5,3.0981,0;12.366,8.2321,0;11.366,8.2321,0;5.5,3.0981,0;5.5,2.0981,0;11.366,23.2321,0;12.366,23.2321,0;4.5,2.0981,0;4.5,3.0981,0;12.366,9.2321,0;11.366,9.2321,0;11.366,22.2321,0;12.366,22.2321,0;12.366,10.2321,0;11.366,10.2321,0;11.366,21.2321,0;12.366,21.2321,0;12.366,11.2321,0;11.366,11.2321,0;11.366,20.2321,0;12.366,20.2321,0;12.366,12.2321,0;11.366,12.2321,0;11.366,19.2321,0;12.366,19.2321,0;12.366,13.2321,0;11.366,13.2321,0;11.366,18.2321,0;12.366,18.2321,0;12.366,14.2321,0;11.366,14.2321,0;11.366,17.2321,0;12.366,17.2321,0;12.366,15.2321,0;11.366,15.2321,0;11.366,16.2321,0;12.366,16.2321,0;9,-1.7679,0;9,-.7679,0;11.5,2.7321,0;10.5,2.7321,0;10.5,.7321,0;11.5,.7321,0;8,-1.7679,0;11.5,1.7321,0;6.75,-.8349,0;6.75,-1.701,0;8.866,.7321,0;12.25,-1.701,0;
DuplicatesChEBI184892_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184892_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184892_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184892_s0_p0.sdf