CompChem-Database: details for selected entry

ChEBI190213_s0_p0_t0 (104310)

FormulaC51H84NO10P
MW902.2
InChIKeyCTXQTGSTHXXBEI-QFRJJNLZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds146
Rotat_Bonds47
Unbranched_Chain22
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.11
logP13.9291
PSA181.49
MR262.524
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-525.27832
PM7_Total_Energy_ev-10716.06902
PM7_Electronic_Energy_ev-156354.0969
PM7_Dipole_Debye1.43565
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.329
PM7_LUMO_Energy_ev-0.591
PM7_COSMO_Area_square_ang843.26
PM7_COSMO_Volue_cubic_ang1279.08
PM7_Electron_Affinity_ev0.591
PM7_Ionization_Energy_ev9.329
PM7_Energy_Gap_ev8.738
PM7_Global_Hardness_ev4.369
PM7_Global_Softness_ev0.22888532845044632
PM7_Chemical_Potential_ev-4.96
PM7_Electronigativity_ev4.96
PM7_Back_Donation_Energy_ev-1.09225
PM7_Electrophilicity_ev2.8154726482032504
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(3~{E},6~{E},9~{E},12~{E})-docosa-3,6,9,12-tetraenoyl]oxy-3-[(3~{E},6~{E},9~{E},12~{E})-tricosa-3,6,9,12-tetraenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CC=CCC=CCC=CCC=CCCCCCCCCC)CC=CCC=CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CC(=O)OC[C@@H](OC(=O)C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C51H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(53)59-44-47(45-60-63(57,58)61-46-48(52)51(55)56)62-50(54)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h20-23,26-29,32-35,38-41,47-48H,3-19,24-25,30-31,36-37,42-46,52H2,1-2H3,(H,55,56)(H,57,58)/f/h55,57H
InChI_3D1S/C51H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(53)59-44-47(45-60-63(57,58)61-46-48(52)51(55)56)62-50(54)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h20-23,26-29,32-35,38-41,47-48H,3-19,24-25,30-31,36-37,42-46,52H2,1-2H3,(H,55,56)(H,57,58)/b22-20+,23-21+,28-26+,29-27+,34-32+,35-33+,40-38+,41-39+/t47-,48+/m1/s1
AuxInfo1/1/N:21,20,33,32,37,36,41,40,45,44,46,42,43,38,39,35,34,31,30,16,15,12,11,27,26,7,8,3,4,22,23,1,2,5,6,24,25,9,10,13,14,28,29,48,49,47,51,50,17,18,19,52,53,54,55,57,56,58,59,62,61,60,63/E:(55,56)(57,58)/F:21,20,33,32,37,36,41,40,45,44,46,42,43,38,39,35,34,31,30,16,15,12,11,27,26,7,8,3,4,22,23,1,2,5,6,24,25,9,10,13,14,28,29,48,49,47,51,50,17,18,19,52,53,54,57,55,58,56,59,62,61,60,63/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s17;s14s18;s15;s16;s20;s21;s30;s31;s32;s33;s35;s34;s36;s37;s38;s39;s40s42;s41;s43s45;;;;s19s47;s48s49;s50;d17;d18;d19;;s19;;s17s48;s18s51;s47;s49;d56s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s52;s57;s58;/rC:;-8.366,5.634,0;-1,1.7321,0;-8.366,7.634,0;-.5,-.866,0;-7.5,5.134,0;-.5,2.5981,0;-9.2321,8.134,0;-2.5,-.866,0;-7.5,3.134,0;1.5,2.5981,0;-9.2321,10.134,0;-3,-1.7321,0;-6.634,2.634,0;2,3.4641,0;-10.0981,10.634,0;-5,-1.7321,0;-6.634,.634,0;-9.5,2.134,0;-10.0981,19.634,0;12,3.4641,0;-.5,.866,0;-8.366,6.634,0;-1.5,-.866,0;-7.5,4.134,0;.5,2.5981,0;-9.2321,9.134,0;-4,-1.7321,0;-6.634,1.634,0;3,3.4641,0;-10.0981,11.634,0;-10.0981,18.634,0;11,3.4641,0;4,3.4641,0;-10.0981,12.634,0;-10.0981,17.634,0;10,3.4641,0;-10.0981,13.634,0;5,3.4641,0;-10.0981,16.634,0;9,3.4641,0;-10.0981,14.634,0;6,3.4641,0;-10.0981,15.634,0;8,3.4641,0;7,3.4641,0;-10.5,1.134,0;-6.5,-.866,0;-8.5,-.866,0;-10.5,2.134,0;-7.5,-.866,0;-10.5,3.134,0;-5.5,-2.5981,0;-5.7679,.134,0;-9,3,0;-11.5,-.866,0;-9,1.2679,0;-10.5,-1.866,0;-5.5,-.866,0;-7.5,.134,0;-10.5,.134,0;-9.5,-.866,0;-10.5,-.866,0;.5,0,0;-8.799,5.384,0;-1.5,1.7321,0;-7.933,7.884,0;-.25,-1.299,0;-7.067,5.384,0;-.75,3.0311,0;-9.6651,7.884,0;-2.75,-.433,0;-7.933,2.884,0;1.75,2.1651,0;-8.799,10.384,0;-2.75,-2.1651,0;-6.201,2.884,0;1.75,3.8971,0;-10.5311,10.384,0;-9.5981,19.634,0;-10.5981,19.634,0;-10.0981,20.134,0;12,2.9641,0;12,3.9641,0;12.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-7.866,6.634,0;-8.866,6.634,0;-1.5,-.366,0;-1.5,-1.366,0;-8,4.134,0;-7,4.134,0;.5,2.0981,0;.5,3.0981,0;-8.7321,9.134,0;-9.7321,9.134,0;-4,-1.2321,0;-4,-2.2321,0;-7.134,1.634,0;-6.134,1.634,0;3,2.9641,0;3,3.9641,0;-9.5981,11.634,0;-10.5981,11.634,0;-10.5981,18.634,0;-9.5981,18.634,0;11,3.9641,0;11,2.9641,0;4,2.9641,0;4,3.9641,0;-9.5981,12.634,0;-10.5981,12.634,0;-10.5981,17.634,0;-9.5981,17.634,0;10,3.9641,0;10,2.9641,0;-9.5981,13.634,0;-10.5981,13.634,0;5,2.9641,0;5,3.9641,0;-10.5981,16.634,0;-9.5981,16.634,0;9,3.9641,0;9,2.9641,0;-9.5981,14.634,0;-10.5981,14.634,0;6,2.9641,0;6,3.9641,0;-10.5981,15.634,0;-9.5981,15.634,0;8,3.9641,0;8,2.9641,0;7,2.9641,0;7,3.9641,0;-11,1.134,0;-10,1.134,0;-6.5,-1.366,0;-6.5,-.366,0;-8.5,-.366,0;-8.5,-1.366,0;-11,2.134,0;-7.5,-1.366,0;-10.067,3.384,0;-10.933,3.384,0;-8.5,1.2679,0;-10.933,-2.116,0;
DuplicatesChEBI190213_s0_p0_t0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190213_s0_p0_t0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190213_s0_p0_t0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190213_s0_p0_t0.sdf