CompChem-Database: details for selected entry

ChEBI188113_s0_p0 (102477)

FormulaC45H80NO10P
MW826.1
InChIKeyCVEUEXBEPWPZSW-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds136
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP8.95
logP12.4845
PSA181.49
MR235.578
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-590.48465
PM7_Total_Energy_ev-9927.07742
PM7_Electronic_Energy_ev-137792.61805
PM7_Dipole_Debye1.79356
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.427
PM7_LUMO_Energy_ev-0.571
PM7_COSMO_Area_square_ang754.55
PM7_COSMO_Volue_cubic_ang1168.11
PM7_Electron_Affinity_ev0.571
PM7_Ionization_Energy_ev9.427
PM7_Energy_Gap_ev8.856
PM7_Global_Hardness_ev4.428
PM7_Global_Softness_ev0.22583559168925021
PM7_Chemical_Potential_ev-4.999
PM7_Electronigativity_ev4.999
PM7_Back_Donation_Energy_ev-1.107
PM7_Electrophilicity_ev2.8218158310749772
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,41-42H,3-9,14-15,20-40,46H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,41-42H,3-9,14-15,20-40,46H2,1-2H3,(H,49,50)(H,51,52)/b12-10-,13-11-,18-16-,19-17-/t41-,42+/m1/s1
AuxInfo1/1/N:13,12,23,22,30,24,25,16,17,5,6,1,2,14,15,3,4,7,8,19,27,32,36,18,38,40,26,39,31,37,35,33,34,28,29,20,21,42,43,41,45,44,9,10,11,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:13,12,23,22,30,24,25,16,17,5,6,1,2,14,15,3,4,7,8,19,27,32,36,18,38,40,26,39,31,37,35,33,34,28,29,20,21,42,43,41,45,44,9,10,11,46,47,48,51,49,52,50,53,56,55,54,57/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s12;s13;s16s22;s17;s18;s19;s20;s21;s23s25;s26;s27;s28;s29;s31s34;s32;s33;s36;s37;s38s39;;;;s11s41;s42s43;s44;d9;d10;d11;;s11;;s9s42;s10s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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:;8.7224,18.8923,0;-1,1.7321,0;6.9904,17.8923,0;-.5,-.866,0;9.5885,18.3923,0;-.5,2.5981,0;6.1244,18.3923,0;-4.2679,12.3923,0;-4.5,9.5263,0;-6.232,6.7942,0;1.5,-4.3301,0;9.5885,13.3923,0;-.5,.866,0;7.8564,18.3923,0;0,-1.7321,0;9.5885,17.3923,0;-1,3.4641,0;5.2583,17.8923,0;-3.4019,12.8923,0;-4,8.6603,0;1,-3.4641,0;9.5885,14.3923,0;.5,-2.5981,0;9.5885,16.3923,0;-1.5,4.3301,0;4.3923,17.3923,0;-2.5359,13.3923,0;-3.5,7.7942,0;9.5885,15.3923,0;-2,5.1962,0;3.5263,16.8923,0;-1.6699,13.8923,0;-3,6.9282,0;-2.5,6.0622,0;2.6603,16.3923,0;-.8038,14.3923,0;1.7942,15.8923,0;.0622,14.8923,0;.9282,15.3923,0;-7.5981,7.1603,0;-5.134,10.8923,0;-6.866,9.8923,0;-7.0981,6.2942,0;-6,10.3923,0;-6.5981,5.4282,0;-5.134,12.8923,0;-4,10.3923,0;-5.366,6.2942,0;-9.4641,8.3923,0;-6.232,7.7942,0;-9.0981,9.7583,0;-4.2679,11.3923,0;-5.5,9.5263,0;-8.0981,8.0263,0;-7.732,9.3923,0;-8.5981,8.8923,0;.5,0,0;8.7224,19.3923,0;-1.5,1.7321,0;6.9904,17.3923,0;-1,-.866,0;10.0215,18.6423,0;0,2.5981,0;6.1244,18.8923,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;9.0885,13.3923,0;10.0885,13.3923,0;9.5885,12.8923,0;-.933,.616,0;-.067,1.116,0;8.1064,17.9593,0;7.6064,18.8253,0;.433,-1.4821,0;-.433,-1.9821,0;9.0885,17.3923,0;10.0885,17.3923,0;-1.433,3.2141,0;-.567,3.7141,0;5.5083,17.4593,0;5.0083,18.3253,0;-3.6519,13.3253,0;-3.1519,12.4593,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;10.0885,14.3923,0;9.0885,14.3923,0;.933,-2.3481,0;.067,-2.8481,0;9.0885,16.3923,0;10.0885,16.3923,0;-1.933,4.0801,0;-1.067,4.5801,0;4.6423,16.9593,0;4.1423,17.8253,0;-2.7859,13.8253,0;-2.2859,12.9593,0;-3.067,8.0442,0;-3.933,7.5442,0;10.0885,15.3923,0;9.0885,15.3923,0;-2.433,4.9462,0;-1.567,5.4462,0;3.7763,16.4593,0;3.2763,17.3253,0;-1.9199,14.3253,0;-1.4199,13.4593,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;2.9103,15.9593,0;2.4103,16.8253,0;-1.0538,14.8253,0;-.5538,13.9593,0;2.0442,15.4593,0;1.5442,16.3253,0;-.1878,15.3253,0;.3122,14.4593,0;1.1782,14.9593,0;.6782,15.8253,0;-8.0311,6.9103,0;-7.1651,7.4103,0;-5.384,11.3253,0;-4.884,10.4593,0;-6.616,9.4593,0;-7.116,10.3253,0;-7.5311,6.0442,0;-6.25,10.8253,0;-6.0981,5.4282,0;-6.8481,4.9952,0;-5.799,8.0442,0;-9.5981,9.7583,0;
DuplicatesChEBI188113_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188113_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188113_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188113_s0_p0.sdf