CompChem-Database: details for selected entry

ChEBI179118_s0_p0 (95164)

FormulaC40H74NO10P
MW760
InChIKeyKJJKMBUGMWYXBB-NKLPNJHNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds125
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP8.2
logP10.982
PSA181.49
MR212.491
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-611.21976
PM7_Total_Energy_ev-9232.89284
PM7_Electronic_Energy_ev-112506.62342
PM7_Dipole_Debye3.46896
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.636
PM7_LUMO_Energy_ev-0.605
PM7_COSMO_Area_square_ang738.52
PM7_COSMO_Volue_cubic_ang1068.79
PM7_Electron_Affinity_ev0.605
PM7_Ionization_Energy_ev9.636
PM7_Energy_Gap_ev9.031
PM7_Global_Hardness_ev4.5155
PM7_Global_Softness_ev0.22145941756173182
PM7_Chemical_Potential_ev-5.1205
PM7_Electronigativity_ev5.1205
PM7_Back_Donation_Energy_ev-1.128875
PM7_Electrophilicity_ev2.9032798416565164
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-dodecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C40H74NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,36-37H,3-10,12,14,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H
InChI_3D1S/C40H74NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,36-37H,3-10,12,14,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,16-15-/t36-,37+/m1/s1
AuxInfo1/1/N:8,9,15,16,21,22,17,26,11,30,3,34,1,10,2,4,12,18,23,27,31,35,32,33,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:8,9,15,16,21,22,17,26,11,30,3,34,1,10,2,4,12,18,23,27,31,35,32,33,28,29,24,25,19,20,13,14,37,38,36,40,39,5,6,7,41,42,43,46,44,47,45,48,51,50,49,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31s33;;;;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;-10.5981,13.3564,0;-8,12.1244,0;-3.0359,13.2583,0;2,-5.1962,0;-10.5981,24.3564,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-10.5981,14.3564,0;-7.5,11.2583,0;1.5,-4.3301,0;-10.5981,23.3564,0;.5,-2.5981,0;-3,3.4641,0;-10.5981,15.3564,0;-7,10.3923,0;1,-3.4641,0;-10.5981,22.3564,0;-3.5,4.3301,0;-10.5981,16.3564,0;-6.5,9.5263,0;-10.5981,21.3564,0;-4,5.1962,0;-10.5981,17.3564,0;-6,8.6603,0;-10.5981,20.3564,0;-4.5,6.0622,0;-10.5981,18.3564,0;-5.5,7.7942,0;-10.5981,19.3564,0;-5,6.9282,0;-4.4019,13.6244,0;-8.866,13.3564,0;-7.134,14.3564,0;-3.9019,12.7583,0;-8,13.8564,0;-3.4019,11.8923,0;-11.4641,12.8564,0;-9,12.1244,0;-3.0359,14.2583,0;-4.5359,15.8564,0;-2.1699,12.7583,0;-5.9019,16.2224,0;-9.7321,12.8564,0;-7.5,12.9904,0;-4.9019,14.4904,0;-6.268,14.8564,0;-5.4019,15.3564,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-11.0981,24.3564,0;-10.0981,24.3564,0;-10.5981,24.8564,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-11.0981,14.3564,0;-10.0981,14.3564,0;-7.933,11.0083,0;-7.067,11.5083,0;1.933,-4.0801,0;1.067,-4.5801,0;-10.0981,23.3564,0;-11.0981,23.3564,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-11.0981,15.3564,0;-10.0981,15.3564,0;-7.433,10.1423,0;-6.567,10.6423,0;1.433,-3.2141,0;.567,-3.7141,0;-10.0981,22.3564,0;-11.0981,22.3564,0;-3.067,4.5801,0;-3.933,4.0801,0;-11.0981,16.3564,0;-10.0981,16.3564,0;-6.933,9.2763,0;-6.067,9.7763,0;-10.0981,21.3564,0;-11.0981,21.3564,0;-3.567,5.4462,0;-4.433,4.9462,0;-11.0981,17.3564,0;-10.0981,17.3564,0;-6.433,8.4103,0;-5.567,8.9103,0;-10.0981,20.3564,0;-11.0981,20.3564,0;-4.067,6.3122,0;-4.933,5.8122,0;-11.0981,18.3564,0;-10.0981,18.3564,0;-5.933,7.5442,0;-5.067,8.0442,0;-10.0981,19.3564,0;-11.0981,19.3564,0;-4.567,7.1782,0;-5.433,6.6782,0;-3.9689,13.8744,0;-4.8349,13.3744,0;-9.116,13.7894,0;-8.616,12.9234,0;-6.884,13.9234,0;-7.384,14.7894,0;-4.3349,12.5083,0;-8.25,14.2894,0;-3.6519,11.4593,0;-2.9019,11.8923,0;-1.7369,13.0083,0;-5.6519,16.6554,0;
DuplicatesChEBI179118_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179118_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179118_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179118_s0_p0.sdf