CompChem-Database: details for selected entry

ChEBI178671_s0 (94783)

FormulaC44H83NO8
MW754.14
InChIKeyHBDYDXRRPGWUJT-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms53
Number_Rings1
Number_Bonds136
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers7
ONatoms9
HB_Donor6
HB_Acceptor6
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors9
Lipinski_Violations3
XLogP30
XLogP11.73
logP9.1145
PSA148.71
MR221.541
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-471.44049
PM7_Total_Energy_ev-9076.49479
PM7_Electronic_Energy_ev-108785.65007
PM7_Dipole_Debye7.21864
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.38
PM7_LUMO_Energy_ev-0.317
PM7_COSMO_Area_square_ang831.96
PM7_COSMO_Volue_cubic_ang1072.14
PM7_Electron_Affinity_ev0.317
PM7_Ionization_Energy_ev9.38
PM7_Energy_Gap_ev9.063
PM7_Global_Hardness_ev4.5315
PM7_Global_Softness_ev0.22067747986317995
PM7_Chemical_Potential_ev-4.8485
PM7_Electronigativity_ev4.8485
PM7_Back_Donation_Energy_ev-1.132875
PM7_Electrophilicity_ev2.5938378296369855
OPENEYE_Name~{N}-[(1~{S},2~{R},3~{E},5~{E})-2-hydroxy-1-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]pentadeca-3,5-dienyl]docosanamide
SMILESC(=CCCCCCCCCC)C=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI1/C44H83NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-14-12-10-8-6-4-2/h27,29,31,33,37-39,41-44,46-47,49-51H,3-26,28,30,32,34-36H2,1-2H3,(H,45,48)/f/h45H
InChI_3D1S/C44H83NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-14-12-10-8-6-4-2/h27,29,31,33,37-39,41-44,46-47,49-51H,3-26,28,30,32,34-36H2,1-2H3,(H,45,48)/b29-27+,33-31+/t37-,38+,39+,41+,42-,43-,44+/m0/s1
AuxInfo1/1/N:12,11,17,16,21,20,25,24,29,28,31,26,33,22,35,37,39,41,40,38,36,34,18,32,13,30,3,27,1,23,2,19,4,14,15,42,44,43,9,5,7,6,8,10,45,51,52,46,49,48,50,53,47/F:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s6;s6;s7;s8;;;s3;s5;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;;s4;s42s43;s5s44;d5;s9s10;s6;s7;s8;s15;s43;s10s42;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;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;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s48;s49;s50;s51;s52;/rC:3.9273,7.3025,0;3.5816,6.3642,0;4.9128,7.4723,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.0242,15.9173,0;-19.5074,11.2836,0;5.2585,8.4106,0;-.7406,4.3694,0;-1.2132,2.441,0;7.6785,14.979,0;-18.5691,10.9379,0;5.6042,9.349,0;-1.6789,4.7151,0;7.3327,14.0407,0;-17.6307,10.5922,0;5.9499,10.2873,0;-2.6173,5.0608,0;6.987,13.1023,0;-16.6924,10.2465,0;6.2956,11.2256,0;-3.5556,5.4065,0;6.6413,12.164,0;-15.7541,9.9008,0;-4.494,5.7522,0;-14.8157,9.5551,0;-5.4323,6.0979,0;-13.8774,9.2094,0;-6.3706,6.4437,0;-12.939,8.8637,0;-7.309,6.7894,0;-12.0007,8.5179,0;-8.2473,7.1351,0;-11.0623,8.1722,0;-9.1857,7.4808,0;-10.124,7.8265,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;.9663,4.6634,0;.3675,3.0382,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.1516,2.0953,0;3.1887,4.9103,0;1.2132,2.441,0;3.6074,7.6868,0;3.9014,5.9799,0;5.2326,7.088,0;2.2762,6.5787,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;8.4933,15.7445,0;7.555,16.0902,0;8.197,16.3865,0;-19.6803,10.8145,0;-19.3346,11.7528,0;-19.9766,11.4565,0;5.7276,8.2378,0;4.7893,8.5835,0;-.5677,4.8385,0;-.9135,3.9002,0;-1.3861,2.9102,0;-.744,2.6139,0;7.2093,15.1519,0;8.1476,14.8061,0;-18.3962,11.4071,0;-18.7419,10.4688,0;6.0733,9.1761,0;5.135,9.5218,0;-1.5061,5.1843,0;-1.8518,4.2459,0;6.8636,14.2135,0;7.8019,13.8678,0;-17.4579,11.0614,0;-17.8036,10.123,0;6.4191,10.1144,0;5.4807,10.4602,0;-2.4444,5.53,0;-2.7901,4.5916,0;6.5179,13.2752,0;7.4562,12.9295,0;-16.5195,10.7157,0;-16.8652,9.7773,0;6.7648,11.0528,0;5.8264,11.3985,0;-3.3828,5.8757,0;-3.7285,4.9373,0;6.1721,12.3368,0;7.1105,11.9911,0;-15.5812,10.37,0;-15.9269,9.4316,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-14.6429,10.0242,0;-14.9886,9.0859,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-13.7045,9.6785,0;-14.0502,8.7402,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-12.7662,9.3328,0;-13.1119,8.3945,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-11.8278,8.9871,0;-12.1735,8.0488,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-10.8895,8.6414,0;-11.2352,7.7031,0;-9.0128,7.95,0;-9.3585,7.0116,0;-9.9512,8.2957,0;-10.2969,7.3573,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.3738,4.1449,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;3.2736,4.4176,0;
DuplicatesChEBI178671_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178671_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178671_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178671_s0.sdf