CompChem-Database: details for selected entry

ChEBI179123_s0_p0 (95172)

FormulaC40H74NO10P
MW760
InChIKeyDMBFNMXEPYHXEG-NKLPNJHNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds125
Rotat_Bonds42
Unbranched_Chain16
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP8.2
logP10.982
PSA181.49
MR212.491
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-609.05084
PM7_Total_Energy_ev-9232.95529
PM7_Electronic_Energy_ev-106813.24326
PM7_Dipole_Debye4.30014
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.559
PM7_LUMO_Energy_ev-0.571
PM7_COSMO_Area_square_ang802.77
PM7_COSMO_Volue_cubic_ang1049.08
PM7_Electron_Affinity_ev0.571
PM7_Ionization_Energy_ev9.559
PM7_Energy_Gap_ev8.988
PM7_Global_Hardness_ev4.494
PM7_Global_Softness_ev0.22251891410769917
PM7_Chemical_Potential_ev-5.065
PM7_Electronigativity_ev5.065
PM7_Back_Donation_Energy_ev-1.1235
PM7_Electrophilicity_ev2.854275144637294
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-heptadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI1/C40H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,36-37H,3-8,10,12-14,16,18-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H
InChI_3D1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,36-37H,3-8,10,12-14,16,18-35,41H2,1-2H3,(H,44,45)(H,46,47)/b11-9-,17-15-/t36-,37+/m1/s1
AuxInfo1/1/N:8,9,15,16,17,21,11,25,3,28,1,30,10,32,2,34,4,35,12,33,18,31,22,29,26,27,23,24,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:8,9,15,16,17,21,11,25,3,28,1,30,10,32,2,34,4,35,12,33,18,31,22,29,26,27,23,24,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,46,44,47,45,48,51,50,49,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11s15;s12;s13;s14;s16;s18;s19;s20;s21;s22s23;s24;s25;s27;s28;s29;s30;s31;s32;s33s34;;;;s7s36;s37s38;s39;d5;d6;d7;;s7;;s5s37;s6s40;s36;s38;d45s47s50s51;s1;s2;s3;s4;s8;s8;s8;s9;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,-5.1962,0;-4.768,-7.7942,0;-4.9019,-11.0263,0;1.5,-4.3301,0;9.0884,-15.7942,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-5.5,-4.3301,0;-3.9019,-8.2942,0;1,-3.4641,0;8.2224,-15.2942,0;.5,-2.5981,0;-3,0,0;-5,-3.4641,0;-3.0359,-8.7942,0;7.3564,-14.7942,0;-3.5,-.866,0;-4.5,-2.5981,0;-2.1699,-9.2942,0;6.4904,-14.2942,0;-4,-1.7321,0;-1.3038,-9.7942,0;5.6243,-13.7942,0;-.4378,-10.2942,0;4.7583,-13.2942,0;.4282,-10.7942,0;3.8923,-12.7942,0;1.2942,-11.2942,0;3.0263,-12.2942,0;2.1602,-11.7942,0;-6.268,-11.3923,0;-6,-6.9282,0;-7,-8.6603,0;-5.4019,-11.8923,0;-6.5,-7.7942,0;-4.5359,-12.3923,0;-7,-5.1962,0;-4.768,-6.7942,0;-3.9019,-11.0263,0;-8.5,-11.2583,0;-5.4019,-10.1603,0;-8.866,-9.8923,0;-5.5,-6.0622,0;-5.634,-8.2942,0;-7.134,-10.8923,0;-7.5,-9.5263,0;-8,-10.3923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;9.3384,-15.3612,0;8.8384,-16.2272,0;9.5215,-16.0442,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-5.933,-4.0801,0;-5.067,-4.5801,0;-3.6519,-7.8612,0;-4.1519,-8.7272,0;1.433,-3.2141,0;.567,-3.7141,0;7.9724,-15.7272,0;8.4724,-14.8612,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,-.25,0;-3.433,.25,0;-5.433,-3.2141,0;-4.567,-3.7141,0;-2.7859,-8.3612,0;-3.2859,-9.2272,0;7.1064,-15.2272,0;7.6064,-14.3612,0;-3.067,-1.116,0;-3.933,-.616,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-1.9199,-8.8612,0;-2.4199,-9.7272,0;6.2404,-14.7272,0;6.7404,-13.8612,0;-3.567,-1.9821,0;-4.433,-1.482,0;-1.0538,-9.3612,0;-1.5538,-10.2272,0;5.3743,-14.2272,0;5.8743,-13.3612,0;-.1878,-9.8612,0;-.6878,-10.7272,0;4.5083,-13.7272,0;5.0083,-12.8612,0;.6782,-10.3612,0;.1782,-11.2272,0;3.6423,-13.2272,0;4.1423,-12.3612,0;1.5442,-10.8612,0;1.0442,-11.7272,0;2.7763,-12.7272,0;3.2763,-11.8612,0;2.4103,-11.3612,0;1.9102,-12.2272,0;-6.518,-11.8253,0;-6.018,-10.9593,0;-6.433,-6.6782,0;-5.567,-7.1782,0;-6.567,-8.9103,0;-7.433,-8.4103,0;-5.6519,-12.3253,0;-6.933,-7.5442,0;-4.1029,-12.1423,0;-4.5359,-12.8923,0;-5.1519,-9.7272,0;-9.299,-10.1423,0;
DuplicatesChEBI179123_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179123_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179123_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179123_s0_p0.sdf