CompChem-Database: details for selected entry

ChEBI189896_s0_p0 (104009)

FormulaC42H72NO10P
MW782.01
InChIKeyRYWDCVLEZCOWPY-SBINUIPMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds125
Rotat_Bonds41
Unbranched_Chain17
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.81
logP11.0902
PSA181.49
MR220.683
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-544.75351
PM7_Total_Energy_ev-9449.35901
PM7_Electronic_Energy_ev-125139.1972
PM7_Dipole_Debye2.29471
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.385
PM7_LUMO_Energy_ev-0.477
PM7_COSMO_Area_square_ang731.01
PM7_COSMO_Volue_cubic_ang1071.45
PM7_Electron_Affinity_ev0.477
PM7_Ionization_Energy_ev9.385
PM7_Energy_Gap_ev8.908
PM7_Global_Hardness_ev4.454
PM7_Global_Softness_ev0.224517287831163
PM7_Chemical_Potential_ev-4.931
PM7_Electronigativity_ev4.931
PM7_Back_Donation_Energy_ev-1.1135
PM7_Electrophilicity_ev2.7295420969914685
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(~{Z})-octadec-11-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCC=CCCCCCC
Canonical_SMILESCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,23,25,38-39H,3-4,6,8-10,12,15,18,20-22,24,26-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,23,25,38-39H,3-4,6,8-10,12,15,18,20-22,24,26-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,16-14-,19-17-,25-23-/t38-,39+/m1/s1
AuxInfo1/1/N:14,15,19,25,7,31,5,32,17,27,3,21,1,9,16,10,2,22,4,28,18,33,6,35,8,37,20,36,26,34,29,30,23,24,39,40,38,42,41,11,12,13,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:14,15,19,25,7,31,5,32,17,27,3,21,1,9,16,10,2,22,4,28,18,33,6,35,8,37,20,36,26,34,29,30,23,24,39,40,38,42,41,11,12,13,43,44,45,48,46,49,47,50,53,52,51,54/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21;s22;s23s26;s24;s25;s27s31;s28;s30;s33;s34;s35s36;;;;s13s38;s39s40;s41;d11;d12;d13;;s13;;s11s39;s12s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,0,0;0,-3.4641,0;-4,0,0;3.3923,-12.9282,0;3.3923,-11.9282,0;-6.5,-4.3301,0;-5.2679,-6.9282,0;-5.4019,-10.1603,0;-2,-3.4641,0;8.5885,-15.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1,-3.4641,0;-4.5,-.866,0;4.2583,-13.4282,0;2.5263,-11.4282,0;-6,-3.4641,0;-4.4019,-7.4282,0;7.7224,-15.4282,0;-5,-1.7321,0;5.1244,-13.9282,0;1.6603,-10.9282,0;-5.5,-2.5981,0;-3.5359,-7.9282,0;6.8564,-14.9282,0;5.9904,-14.4282,0;.7942,-10.4282,0;-2.6699,-8.4282,0;-.0718,-9.9282,0;-1.8038,-8.9282,0;-.9378,-9.4282,0;-6.768,-10.5263,0;-6.5,-6.0622,0;-7.5,-7.7942,0;-5.9019,-11.0263,0;-7,-6.9282,0;-5.0359,-11.5263,0;-7.5,-4.3301,0;-5.2679,-5.9282,0;-4.4019,-10.1603,0;-9,-10.3923,0;-5.9019,-9.2942,0;-9.366,-9.0263,0;-6,-5.1962,0;-6.134,-7.4282,0;-7.634,-10.0263,0;-8,-8.6603,0;-8.5,-9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1,-2.5981,0;-2.75,-.433,0;.25,-3.8971,0;-4.25,.433,0;2.9593,-13.1782,0;3.8253,-11.6782,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.8385,-15.4952,0;8.3385,-16.3612,0;9.0215,-16.1782,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,-1.116,0;-4.933,-.616,0;4.5083,-12.9952,0;4.0083,-13.8612,0;2.2763,-11.8612,0;2.7763,-10.9952,0;-6.433,-3.2141,0;-5.567,-3.7141,0;-4.1519,-6.9952,0;-4.6519,-7.8612,0;7.4724,-15.8612,0;7.9724,-14.9952,0;-4.567,-1.9821,0;-5.433,-1.482,0;5.3744,-13.4952,0;4.8744,-14.3612,0;1.4103,-11.3612,0;1.9103,-10.4952,0;-5.933,-2.3481,0;-5.067,-2.8481,0;-3.2859,-7.4952,0;-3.7859,-8.3612,0;6.6064,-15.3612,0;7.1064,-14.4952,0;6.2404,-13.9952,0;5.7404,-14.8612,0;.5442,-10.8612,0;1.0442,-9.9952,0;-2.4199,-7.9952,0;-2.9199,-8.8612,0;-.3218,-10.3612,0;.1782,-9.4952,0;-1.5538,-8.4952,0;-2.0538,-9.3612,0;-1.1878,-9.8612,0;-.6878,-8.9952,0;-7.018,-10.9593,0;-6.518,-10.0933,0;-6.933,-5.8122,0;-6.067,-6.3122,0;-7.067,-8.0442,0;-7.933,-7.5442,0;-6.1519,-11.4593,0;-7.433,-6.6782,0;-4.6029,-11.2763,0;-5.0359,-12.0263,0;-5.6519,-8.8612,0;-9.799,-9.2763,0;
DuplicatesChEBI189896_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189896_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189896_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189896_s0_p0.sdf