CompChem-Database: details for selected entry

ChEBI184149_s0_p0 (98878)

FormulaC45H82NO10P
MW828.12
InChIKeySFWTVMMRDDTVOA-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds138
Rotat_Bonds46
Unbranched_Chain20
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.01
logP12.7085
PSA181.49
MR236.052
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-610.89423
PM7_Total_Energy_ev-9954.73455
PM7_Electronic_Energy_ev-134663.30163
PM7_Dipole_Debye2.88195
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.436
PM7_LUMO_Energy_ev-0.626
PM7_COSMO_Area_square_ang794.11
PM7_COSMO_Volue_cubic_ang1148.58
PM7_Electron_Affinity_ev0.626
PM7_Ionization_Energy_ev9.436
PM7_Energy_Gap_ev8.81
PM7_Global_Hardness_ev4.405
PM7_Global_Softness_ev0.22701475595913734
PM7_Chemical_Potential_ev-5.031
PM7_Electronigativity_ev5.031
PM7_Back_Donation_Energy_ev-1.10125
PM7_Electrophilicity_ev2.8729808172531213
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-henicosanoyloxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCCCC)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI1/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,41-42H,3-5,7,9-11,13,15-17,19-21,23-40,46H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,41-42H,3-5,7,9-11,13,15-17,19-21,23-40,46H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,14-12-,22-18-/t41-,42+/m1/s1
AuxInfo1/1/N:11,10,18,14,22,5,26,3,29,12,31,1,33,2,35,13,37,4,39,40,38,6,36,15,34,19,32,23,30,27,28,24,25,20,21,16,17,42,43,41,45,44,7,8,9,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:11,10,18,14,22,5,26,3,29,12,31,1,33,2,35,13,37,4,39,40,38,6,36,15,34,19,32,23,30,27,28,24,25,20,21,16,17,42,43,41,45,44,7,8,9,46,47,48,51,49,52,50,53,56,55,54,57/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5s10;s6;s7;s8;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s25;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;s9s41;s42s43;s44;d7;d8;d9;;s9;;s7s42;s8s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;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;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11,-1.7321,0;-12.634,.634,0;-16.5,3.134,0;-1.5,4.3301,0;-12.634,20.634,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-10,-1.7321,0;-12.634,1.634,0;-12.634,19.634,0;-5,-1.7321,0;-9,-1.7321,0;-12.634,2.634,0;-12.634,18.634,0;-6,-1.7321,0;-8,-1.7321,0;-12.634,3.634,0;-12.634,17.634,0;-7,-1.7321,0;-12.634,4.634,0;-12.634,16.634,0;-12.634,5.634,0;-12.634,15.634,0;-12.634,6.634,0;-12.634,14.634,0;-12.634,7.634,0;-12.634,13.634,0;-12.634,8.634,0;-12.634,12.634,0;-12.634,9.634,0;-12.634,11.634,0;-12.634,10.634,0;-16.5,1.134,0;-12.5,-.866,0;-14.5,-.866,0;-16.5,2.134,0;-13.5,-.866,0;-17.5,2.134,0;-11.5,-2.5981,0;-11.768,.134,0;-17.366,3.634,0;-17.5,-.866,0;-15.634,3.634,0;-16.5,-1.866,0;-11.5,-.866,0;-13.5,.134,0;-16.5,.134,0;-15.5,-.866,0;-16.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.134,20.634,0;-13.134,20.634,0;-12.634,21.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,1.634,0;-13.134,1.634,0;-13.134,19.634,0;-12.134,19.634,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,2.634,0;-13.134,2.634,0;-13.134,18.634,0;-12.134,18.634,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,3.634,0;-13.134,3.634,0;-13.134,17.634,0;-12.134,17.634,0;-7,-1.2321,0;-7,-2.2321,0;-12.134,4.634,0;-13.134,4.634,0;-13.134,16.634,0;-12.134,16.634,0;-12.134,5.634,0;-13.134,5.634,0;-13.134,15.634,0;-12.134,15.634,0;-12.134,6.634,0;-13.134,6.634,0;-13.134,14.634,0;-12.134,14.634,0;-12.134,7.634,0;-13.134,7.634,0;-13.134,13.634,0;-12.134,13.634,0;-12.134,8.634,0;-13.134,8.634,0;-13.134,12.634,0;-12.134,12.634,0;-12.134,9.634,0;-13.134,9.634,0;-13.134,11.634,0;-12.134,11.634,0;-12.134,10.634,0;-13.134,10.634,0;-17,1.134,0;-16,1.134,0;-12.5,-1.366,0;-12.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-16,2.134,0;-13.5,-1.366,0;-17.75,2.567,0;-17.75,1.701,0;-15.634,4.134,0;-16.933,-2.116,0;
DuplicatesChEBI184149_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184149_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184149_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184149_s0_p0.sdf