CompChem-Database: details for selected entry

ChEBI180877_s0_p0 (96659)

FormulaC45H86NO10P
MW832.15
InChIKeySVBJOAJMJMPNJC-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds142
Rotat_Bonds48
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP11.32
logP13.1565
PSA181.49
MR237
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-659.28692
PM7_Total_Energy_ev-10010.3937
PM7_Electronic_Energy_ev-128009.31296
PM7_Dipole_Debye3.76987
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.639
PM7_LUMO_Energy_ev-0.599
PM7_COSMO_Area_square_ang865.65
PM7_COSMO_Volue_cubic_ang1192.32
PM7_Electron_Affinity_ev0.599
PM7_Ionization_Energy_ev9.639
PM7_Energy_Gap_ev9.04
PM7_Global_Hardness_ev4.52
PM7_Global_Softness_ev0.22123893805309736
PM7_Chemical_Potential_ev-5.119
PM7_Electronigativity_ev5.119
PM7_Back_Donation_Energy_ev-1.13
PM7_Electrophilicity_ev2.898690376106195
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-pentadecanoyloxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C45H86NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,41-42H,3-16,19-40,46H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C45H86NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,41-42H,3-16,19-40,46H2,1-2H3,(H,49,50)(H,51,52)/b18-17-/t41-,42+/m1/s1
AuxInfo1/1/N:6,7,12,13,18,19,24,25,26,30,20,34,14,38,8,40,1,2,9,15,21,27,31,35,39,36,37,32,33,28,29,22,23,16,17,10,11,42,43,41,45,44,3,4,5,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:6,7,12,13,18,19,24,25,26,30,20,34,14,38,8,40,1,2,9,15,21,27,31,35,39,36,37,32,33,28,29,22,23,16,17,10,11,42,43,41,45,44,3,4,5,46,47,48,51,49,52,50,53,56,55,54,57/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s37;s36s38;;;;s5s41;s42s43;s44;d3;d4;d5;;s5;;s3s42;s4s45;s41;s43;d50s52s55s56;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;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;s45;s46;s46;s51;s52;/rC:;-.5,-.866,0;-16.866,-2.5,0;-14.5,-.866,0;-13,4,0;-4,6.9282,0;-16.866,-16.5,0;-.5,.866,0;-1.5,-.866,0;-16.866,-3.5,0;-13.5,-.866,0;-3.5,6.0622,0;-16.866,-15.5,0;-1,1.7321,0;-2.5,-.866,0;-16.866,-4.5,0;-12.5,-.866,0;-3,5.1962,0;-16.866,-14.5,0;-1.5,2.5981,0;-3.5,-.866,0;-16.866,-5.5,0;-11.5,-.866,0;-2.5,4.3301,0;-16.866,-13.5,0;-2,3.4641,0;-4.5,-.866,0;-16.866,-6.5,0;-10.5,-.866,0;-16.866,-12.5,0;-5.5,-.866,0;-16.866,-7.5,0;-9.5,-.866,0;-16.866,-11.5,0;-6.5,-.866,0;-16.866,-8.5,0;-8.5,-.866,0;-16.866,-10.5,0;-7.5,-.866,0;-16.866,-9.5,0;-14,3,0;-16,-1,0;-16,1,0;-13,3,0;-16,0,0;-12,3,0;-17.7321,-2,0;-15,-1.7321,0;-13.866,4.5,0;-16,4,0;-12.134,4.5,0;-17,3,0;-16,-2,0;-15,0,0;-15,3,0;-16,2,0;-16,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-17.366,-16.5,0;-16.366,-16.5,0;-16.866,-17,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-17.366,-3.5,0;-16.366,-3.5,0;-13.5,-1.366,0;-13.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-16.366,-15.5,0;-17.366,-15.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-17.366,-4.5,0;-16.366,-4.5,0;-12.5,-1.366,0;-12.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-16.366,-14.5,0;-17.366,-14.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-17.366,-5.5,0;-16.366,-5.5,0;-11.5,-1.366,0;-11.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-16.366,-13.5,0;-17.366,-13.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-17.366,-6.5,0;-16.366,-6.5,0;-10.5,-1.366,0;-10.5,-.366,0;-16.366,-12.5,0;-17.366,-12.5,0;-5.5,-.366,0;-5.5,-1.366,0;-17.366,-7.5,0;-16.366,-7.5,0;-9.5,-1.366,0;-9.5,-.366,0;-16.366,-11.5,0;-17.366,-11.5,0;-6.5,-.366,0;-6.5,-1.366,0;-17.366,-8.5,0;-16.366,-8.5,0;-8.5,-1.366,0;-8.5,-.366,0;-16.366,-10.5,0;-17.366,-10.5,0;-7.5,-.366,0;-7.5,-1.366,0;-17.366,-9.5,0;-16.366,-9.5,0;-14,3.5,0;-14,2.5,0;-16.5,-1,0;-15.5,-1,0;-15.5,1,0;-16.5,1,0;-13,2.5,0;-16.5,0,0;-11.75,2.567,0;-11.75,3.433,0;-12.134,5,0;-17.25,3.433,0;
DuplicatesChEBI180877_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180877_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180877_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180877_s0_p0.sdf