CompChem-Database: details for selected entry

ChEBI178630_s0_p0 (94737)

FormulaC42H78NO10P
MW788.05
InChIKeyOWYTVUBFFJDDMX-SBINUIPMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds131
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.18
logP11.7622
PSA181.49
MR222.105
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-620.46298
PM7_Total_Energy_ev-9532.69981
PM7_Electronic_Energy_ev-125373.71745
PM7_Dipole_Debye3.10309
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.558
PM7_LUMO_Energy_ev-0.619
PM7_COSMO_Area_square_ang759.68
PM7_COSMO_Volue_cubic_ang1119.6
PM7_Electron_Affinity_ev0.619
PM7_Ionization_Energy_ev9.558
PM7_Energy_Gap_ev8.939
PM7_Global_Hardness_ev4.4695
PM7_Global_Softness_ev0.22373867322966776
PM7_Chemical_Potential_ev-5.0885
PM7_Electronigativity_ev5.0885
PM7_Back_Donation_Energy_ev-1.117375
PM7_Electrophilicity_ev2.8966139668866764
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-tetradecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C42H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,38-39H,3-10,12,14-15,18-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D1S/C42H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,38-39H,3-10,12,14-15,18-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,17-16-/t38-,39+/m1/s1
AuxInfo1/1/N:8,9,15,16,21,22,17,26,11,30,3,34,1,37,10,2,4,12,18,23,27,31,36,35,32,33,28,29,24,25,19,20,13,14,39,40,38,42,41,5,6,7,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:8,9,15,16,21,22,17,26,11,30,3,34,1,37,10,2,4,12,18,23,27,31,36,35,32,33,28,29,24,25,19,20,13,14,39,40,38,42,41,5,6,7,43,44,45,48,46,49,47,50,53,52,51,54/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32;s34s36;;;;s7s38;s39s40;s41;d5;d6;d7;;s7;;s5s39;s6s42;s38;s40;d47s49s52s53;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;s42;s43;s43;s48;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13.866,4.2321,0;11.5,2.5981,0;10,-.2679,0;2,-5.1962,0;13.866,17.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13.866,16.2321,0;.5,-2.5981,0;1.5,2.5981,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13.866,15.2321,0;2.5,2.5981,0;13.866,7.2321,0;8.5,2.5981,0;13.866,14.2321,0;3.5,2.5981,0;13.866,8.2321,0;7.5,2.5981,0;13.866,13.2321,0;4.5,2.5981,0;13.866,9.2321,0;6.5,2.5981,0;13.866,12.2321,0;5.5,2.5981,0;13.866,10.2321,0;13.866,11.2321,0;11,-1.2679,0;13,2.7321,0;13,.7321,0;10,-1.2679,0;13,1.7321,0;9,-1.2679,0;14.732,3.7321,0;12,3.4641,0;9.134,.2321,0;13,-2.2679,0;10.866,.2321,0;14,-1.2679,0;13,3.7321,0;12,1.7321,0;12,-1.2679,0;13,-.2679,0;13,-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;14.366,17.2321,0;13.366,17.2321,0;13.866,17.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;13.366,16.2321,0;14.366,16.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;13.366,15.2321,0;14.366,15.2321,0;2.5,2.0981,0;2.5,3.0981,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;13.366,14.2321,0;14.366,14.2321,0;3.5,2.0981,0;3.5,3.0981,0;14.366,8.2321,0;13.366,8.2321,0;7.5,3.0981,0;7.5,2.0981,0;13.366,13.2321,0;14.366,13.2321,0;4.5,2.0981,0;4.5,3.0981,0;14.366,9.2321,0;13.366,9.2321,0;6.5,3.0981,0;6.5,2.0981,0;13.366,12.2321,0;14.366,12.2321,0;5.5,2.0981,0;5.5,3.0981,0;14.366,10.2321,0;13.366,10.2321,0;13.366,11.2321,0;14.366,11.2321,0;11,-1.7679,0;11,-.7679,0;13.5,2.7321,0;12.5,2.7321,0;12.5,.7321,0;13.5,.7321,0;10,-1.7679,0;13.5,1.7321,0;8.75,-.8349,0;8.75,-1.701,0;10.866,.7321,0;14.25,-1.701,0;
DuplicatesChEBI178630_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178630_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178630_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178630_s0_p0.sdf