CompChem-Database: details for selected entry

ChEBI192233_s0_p0 (105885)

FormulaC50H84NO10P
MW890.19
InChIKeyHFCFZEWUFRIFQD-CRAOSHPYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds145
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.46
logP13.763
PSA181.49
MR258.191
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-541.09294
PM7_Total_Energy_ev-10593.69041
PM7_Electronic_Energy_ev-142745.33826
PM7_Dipole_Debye2.45382
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.343
PM7_LUMO_Energy_ev-0.557
PM7_COSMO_Area_square_ang865.52
PM7_COSMO_Volue_cubic_ang1253.51
PM7_Electron_Affinity_ev0.557
PM7_Ionization_Energy_ev9.343
PM7_Energy_Gap_ev8.786
PM7_Global_Hardness_ev4.393
PM7_Global_Softness_ev0.22763487366264512
PM7_Chemical_Potential_ev-4.95
PM7_Electronigativity_ev4.95
PM7_Back_Donation_Energy_ev-1.09825
PM7_Electrophilicity_ev2.788811745959481
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(~{Z})-docos-13-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C50H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,29,31,35,37,46-47H,3-4,6,8-10,12,14-16,21-22,24,26-28,30,32-34,36,38-45,51H2,1-2H3,(H,54,55)(H,56,57)/f/h54,56H
InChI_3D1S/C50H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,29,31,35,37,46-47H,3-4,6,8-10,12,14-16,21-22,24,26-28,30,32-34,36,38-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,13-11-,19-17-,20-18-,25-23-,31-29-,37-35-/t46-,47+/m1/s1
AuxInfo1/1/N:18,19,25,31,11,35,9,39,23,40,7,36,5,32,21,27,3,13,1,14,20,28,2,33,4,37,22,41,6,43,8,45,24,44,10,42,12,38,26,34,29,30,47,48,46,50,49,15,16,17,51,52,53,54,56,55,57,58,61,60,59,62/E:(54,55)(56,57)/F:18,19,25,31,11,35,9,39,23,40,7,36,5,32,21,27,3,13,1,14,20,28,2,33,4,37,22,41,6,43,8,45,24,44,10,42,12,38,26,34,29,30,47,48,46,50,49,15,16,17,51,52,53,56,54,57,55,58,61,60,59,62/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s18;s12;s13;s14;s15s26;s16;s19;s27;s28;s30;s31;s32;s33;s34;s35;s36s39;s37;s38;s41;s42;s43s44;;;;s17s46;s47s48;s49;d15;d16;d17;;s17;;s15s47;s16s50;s46;s48;d55s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;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;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-5,-1.7321,0;-5,5.1962,0;-5.5,-2.5981,0;-6,5.1962,0;-5,22.6603,0;-5.866,22.1603,0;-7.5,7.7942,0;-5.866,10.1603,0;-2,12.6603,0;-4.5,-4.3301,0;-5,30.6603,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-4.5,4.3301,0;-5,-3.4641,0;-6.5,6.0622,0;-5,23.6603,0;-5.866,21.1603,0;-7,6.9282,0;-5.866,11.1603,0;-5,29.6603,0;-5,24.6603,0;-5.866,20.1603,0;-5.866,12.1603,0;-5,28.6603,0;-5,25.6603,0;-5.866,19.1603,0;-5.866,13.1603,0;-5,27.6603,0;-5,26.6603,0;-5.866,18.1603,0;-5.866,14.1603,0;-5.866,17.1603,0;-5.866,15.1603,0;-5.866,16.1603,0;-2,10.6603,0;-6,8.6603,0;-4,8.6603,0;-2,11.6603,0;-5,8.6603,0;-1,11.6603,0;-8.5,7.7942,0;-6.7321,9.6603,0;-1.134,13.1603,0;-1,8.6603,0;-2.866,13.1603,0;-2,7.6603,0;-7,8.6603,0;-5,9.6603,0;-2,9.6603,0;-3,8.6603,0;-2,8.6603,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-2.75,-2.1651,0;-4.25,3.0311,0;-5.25,-1.299,0;-4.75,5.6292,0;-6,-2.5981,0;-6.25,4.7631,0;-4.567,22.4103,0;-6.299,22.4103,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-5.5,30.6603,0;-4.5,30.6603,0;-5,31.1603,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-4.067,4.5801,0;-4.933,4.0801,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;-5.5,23.6603,0;-4.5,23.6603,0;-5.366,21.1603,0;-6.366,21.1603,0;-7.433,6.6782,0;-6.567,7.1782,0;-6.366,11.1603,0;-5.366,11.1603,0;-4.5,29.6603,0;-5.5,29.6603,0;-5.5,24.6603,0;-4.5,24.6603,0;-5.366,20.1603,0;-6.366,20.1603,0;-6.366,12.1603,0;-5.366,12.1603,0;-4.5,28.6603,0;-5.5,28.6603,0;-5.5,25.6603,0;-4.5,25.6603,0;-5.366,19.1603,0;-6.366,19.1603,0;-6.366,13.1603,0;-5.366,13.1603,0;-4.5,27.6603,0;-5.5,27.6603,0;-5.5,26.6603,0;-4.5,26.6603,0;-5.366,18.1603,0;-6.366,18.1603,0;-6.366,14.1603,0;-5.366,14.1603,0;-5.366,17.1603,0;-6.366,17.1603,0;-6.366,15.1603,0;-5.366,15.1603,0;-5.366,16.1603,0;-6.366,16.1603,0;-1.5,10.6603,0;-2.5,10.6603,0;-6,8.1603,0;-6,9.1603,0;-4,9.1603,0;-4,8.1603,0;-2.5,11.6603,0;-5,8.1603,0;-.75,12.0933,0;-.75,11.2272,0;-2.866,13.6603,0;-1.567,7.4103,0;
DuplicatesChEBI192233_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192233_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192233_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192233_s0_p0.sdf