CompChem-Database: details for selected entry

ChEBI179768_s0_p0 (95712)

FormulaC42H80NO10P
MW790.07
InChIKeyHWXNPKIRCFDUDE-SBINUIPMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds133
Rotat_Bonds45
Unbranched_Chain18
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.84
logP11.9862
PSA181.49
MR222.579
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-648.2942
PM7_Total_Energy_ev-9560.37381
PM7_Electronic_Energy_ev-132396.38621
PM7_Dipole_Debye3.34395
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.683
PM7_LUMO_Energy_ev-0.767
PM7_COSMO_Area_square_ang710.22
PM7_COSMO_Volue_cubic_ang1096.04
PM7_Electron_Affinity_ev0.767
PM7_Ionization_Energy_ev9.683
PM7_Energy_Gap_ev8.916
PM7_Global_Hardness_ev4.458
PM7_Global_Softness_ev0.2243158366980709
PM7_Chemical_Potential_ev-5.225
PM7_Electronigativity_ev5.225
PM7_Back_Donation_Energy_ev-1.1145
PM7_Electrophilicity_ev3.0619812696276356
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-heptadecanoyloxy-2-[(~{Z})-nonadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,38-39H,3-18,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,38-39H,3-18,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b20-19-/t38-,39+/m1/s1
AuxInfo1/1/N:6,7,12,13,18,19,24,25,29,30,27,32,21,34,15,36,9,37,2,1,35,8,33,14,31,20,28,26,22,23,16,17,10,11,39,40,38,42,41,3,4,5,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:6,7,12,13,18,19,24,25,29,30,27,32,21,34,15,36,9,37,2,1,35,8,33,14,31,20,28,26,22,23,16,17,10,11,39,40,38,42,41,3,4,5,43,44,45,48,46,49,47,50,53,52,51,54/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21;s22;s24s27;s25;s28;s30;s31;s32;s33;s34;s35s36;;;;s5s38;s39s40;s41;d3;d4;d5;;s5;;s3s39;s4s42;s38;s40;d47s49s52s53;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;s42;s43;s43;s48;s49;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;-6.0981,2.8301,0;4,-8.6603,0;10.0885,17.7942,0;-.5,.866,0;0,-1.7321,0;-2.9019,10.2942,0;-3.5,6.0622,0;3.5,-7.7942,0;9.2224,17.2942,0;-1,1.7321,0;.5,-2.5981,0;-2.0359,10.7942,0;-3,5.1962,0;3,-6.9282,0;8.3564,16.7942,0;-1.5,2.5981,0;1,-3.4641,0;-1.1699,11.2942,0;-2.5,4.3301,0;2.5,-6.0622,0;7.4904,16.2942,0;-2,3.4641,0;1.5,-4.3301,0;-.3038,11.7942,0;2,-5.1962,0;6.6244,15.7942,0;.5622,12.2942,0;5.7583,15.2942,0;1.4282,12.7942,0;4.8923,14.7942,0;2.2942,13.2942,0;4.0263,14.2942,0;3.1603,13.7942,0;-7.0981,4.5622,0;-4.634,8.2942,0;-6.366,7.2942,0;-6.5981,3.6962,0;-5.5,7.7942,0;-7.4641,3.1962,0;-4.634,10.2942,0;-3.5,7.7942,0;-6.5981,1.9641,0;-8.9641,5.7942,0;-5.0981,2.8301,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-7.5981,5.4282,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;10.3385,17.3612,0;9.8385,18.2272,0;10.5215,18.0442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;8.9724,17.7272,0;9.4724,16.8612,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.2859,11.2272,0;-1.7859,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;8.1064,17.2272,0;8.6064,16.3612,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-1.4199,11.7272,0;-.9199,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;7.2404,16.7272,0;7.7404,15.8612,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-.5538,12.2272,0;-.0538,11.3612,0;1.567,-5.4462,0;2.433,-4.9462,0;6.8744,15.3612,0;6.3744,16.2272,0;.3122,12.7272,0;.8122,11.8612,0;6.0083,14.8612,0;5.5083,15.7272,0;1.1782,13.2272,0;1.6782,12.3612,0;5.1423,14.3612,0;4.6423,15.2272,0;2.0442,13.7272,0;2.5442,12.8612,0;4.2763,13.8612,0;3.7763,14.7272,0;2.9103,14.2272,0;3.4103,13.3612,0;-7.5311,4.3122,0;-6.6651,4.8122,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-6.1651,3.9462,0;-5.75,8.2272,0;-7.4641,2.6962,0;-7.8971,3.4462,0;-4.8481,2.3971,0;-9.0981,7.1603,0;
DuplicatesChEBI179768_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179768_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179768_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179768_s0_p0.sdf