CompChem-Database: details for selected entry

ChEBI34086_s0_p0 (10659)

FormulaC40H76NO10P
MW762.01
InChIKeyOIWCYIUQAVBPGV-NKLPNJHNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds127
Rotat_Bonds43
Unbranched_Chain17
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP8.85
logP11.206
PSA181.49
MR212.965
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-638.95511
PM7_Total_Energy_ev-9260.57632
PM7_Electronic_Energy_ev-124397.21351
PM7_Dipole_Debye2.10257
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.522
PM7_LUMO_Energy_ev-0.733
PM7_COSMO_Area_square_ang693.3
PM7_COSMO_Volue_cubic_ang1107.06
PM7_Electron_Affinity_ev0.733
PM7_Ionization_Energy_ev9.522
PM7_Energy_Gap_ev8.789
PM7_Global_Hardness_ev4.3945
PM7_Global_Softness_ev0.22755717373990214
PM7_Chemical_Potential_ev-5.1275
PM7_Electronigativity_ev5.1275
PM7_Back_Donation_Energy_ev-1.098625
PM7_Electrophilicity_ev2.9913819831607693
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H
InChI_3D1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b18-17-/t36-,37+/m1/s1
AuxInfo1/1/N:6,7,12,13,18,19,24,25,27,29,21,31,15,33,9,35,2,1,34,8,32,14,30,20,28,26,22,23,16,17,10,11,37,38,36,40,39,3,4,5,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:6,7,12,13,18,19,24,25,27,29,21,31,15,33,9,35,2,1,34,8,32,14,30,20,28,26,22,23,16,17,10,11,37,38,36,40,39,3,4,5,41,42,43,46,44,47,45,48,51,50,49,52/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21s24;s22;s25;s28;s29;s30;s31;s32;s33s34;;;;s5s36;s37s38;s39;d3;d4;d5;;s5;;s3s37;s4s40;s36;s38;d45s47s50s51;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;s40;s41;s41;s46;s47;/rC:;-.5,-.866,0;-2.9019,8.2942,0;-4,6.9282,0;-6.0981,2.8301,0;-8.5,-.866,0;10.0885,15.7942,0;-.5,.866,0;-1.5,-.866,0;-2.0359,8.7942,0;-3.5,6.0622,0;-7.5,-.866,0;9.2224,15.2942,0;-1,1.7321,0;-2.5,-.866,0;-1.1699,9.2942,0;-3,5.1962,0;-6.5,-.866,0;8.3564,14.7942,0;-1.5,2.5981,0;-3.5,-.866,0;-.3038,9.7942,0;-2.5,4.3301,0;-5.5,-.866,0;7.4904,14.2942,0;-2,3.4641,0;-4.5,-.866,0;.5622,10.2942,0;6.6244,13.7942,0;1.4282,10.7942,0;5.7583,13.2942,0;2.2942,11.2942,0;4.8923,12.7942,0;3.1603,11.7942,0;4.0263,12.2942,0;-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;-2.9019,7.2942,0;-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;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;10.3385,15.3612,0;9.8385,16.2272,0;10.5215,16.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;8.9724,15.7272,0;9.4724,14.8612,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-.9199,8.8612,0;-1.4199,9.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;8.1064,15.2272,0;8.6064,14.3612,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-.0538,9.3612,0;-.5538,10.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;7.2404,14.7272,0;7.7404,13.8612,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;.8122,9.8612,0;.3122,10.7272,0;6.3744,14.2272,0;6.8744,13.3612,0;1.6782,10.3612,0;1.1782,11.2272,0;5.5083,13.7272,0;6.0083,12.8612,0;2.5442,10.8612,0;2.0442,11.7272,0;4.6423,13.2272,0;5.1423,12.3612,0;3.4103,11.3612,0;2.9103,12.2272,0;3.7763,12.7272,0;4.2763,11.8612,0;-7.5311,4.3122,0;-6.6651,4.8122,0;-4.384,7.8612,0;-4.884,8.7272,0;-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;
DuplicatesChEBI34086_s0_p0;ChEBI181424_s0_p0;ChEBI183875_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34086_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34086_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34086_s0_p0.sdf