CompChem-Database: details for selected entry

CHEMBL5188738 (2530736)

FormulaC43H67NO13
MW806
InChIKeyXSFUIKFWSIGOPC-ZFWKDWDONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms124
Number_Heavy_Atoms57
Number_Rings2
Number_Bonds125
Rotat_Bonds39
Unbranched_Chain13
Chiral_Centers6
ONatoms14
HB_Donor7
HB_Acceptor10
OpenEye_HB_Donors7
OpenEye_HB_Acceptors10
Lipinski_HB_Donors7
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP4.18
logP5.7337
PSA229.38
MR217.358
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-595.30108
PM7_Total_Energy_ev-10212.15658
PM7_Electronic_Energy_ev-138108.6518
PM7_Dipole_Debye12.2002
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.688
PM7_LUMO_Energy_ev-0.574
PM7_COSMO_Area_square_ang672.6
PM7_COSMO_Volue_cubic_ang1061.7
PM7_Electron_Affinity_ev0.574
PM7_Ionization_Energy_ev8.688
PM7_Energy_Gap_ev8.114
PM7_Global_Hardness_ev4.057
PM7_Global_Softness_ev0.24648755237860487
PM7_Chemical_Potential_ev-4.631
PM7_Electronigativity_ev4.631
PM7_Back_Donation_Energy_ev-1.01425
PM7_Electrophilicity_ev2.643105866403747
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(9~{Z},23~{Z},27~{S})-28-[2-(3,4-dihydroxyphenyl)ethylamino]-27-methoxy-13,18,28-trioxo-octacosa-9,23-dienoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILESc1cc(c(cc1CCNC(=O)C(CCC=CCCCCC(=O)CCCCC(=O)CCC=CCCCCCCCCOC2C(C(C(C(O2)C(=O)O)O)O)O)OC)O)O
Canonical_SMILESCO[C@H](C(=O)NCCc1ccc(c(c1)O)O)CC/C=CCCCCC(=O)CCCCC(=O)CC/C=CCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C43H67NO13/c1-55-36(41(52)44-28-27-31-25-26-34(47)35(48)30-31)24-16-12-8-7-11-15-21-33(46)23-18-17-22-32(45)20-14-10-6-4-2-3-5-9-13-19-29-56-43-39(51)37(49)38(50)40(57-43)42(53)54/h6,8,10,12,25-26,30,36-40,43,47-51H,2-5,7,9,11,13-24,27-29H2,1H3,(H,44,52)(H,53,54)/f/h44,53H
InChI_3D1S/C43H67NO13/c1-55-36(41(52)44-28-27-31-25-26-34(47)35(48)30-31)24-16-12-8-7-11-15-21-33(46)23-18-17-22-32(45)20-14-10-6-4-2-3-5-9-13-19-29-56-43-39(51)37(49)38(50)40(57-43)42(53)54/h6,8,10,12,25-26,30,36-40,43,47-51H,2-5,7,9,11,13-24,27-29H2,1H3,(H,44,52)(H,53,54)/b10-6-,12-8-/t36-,37-,38-,39+,40-,43+/m0/s1
AuxInfo1/1/N:20,31,36,23,37,8,24,9,38,7,30,10,39,22,34,25,33,35,40,26,28,27,29,32,1,2,21,41,42,3,4,12,13,5,6,43,17,16,18,15,14,11,19,44,46,47,50,51,54,53,55,48,45,52,57,56,49/E:(53,54)/F:20,31,36,23,37,8,24,9,38,7,30,10,39,22,34,25,33,35,40,26,28,27,29,32,1,2,21,41,42,3,4,12,13,5,6,43,17,16,18,15,14,11,19,44,46,47,50,51,54,53,55,48,52,45,57,56,49/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;;w9;;;;;s11;s15;s16;s17;s18;;s4;s7;s8;s9;s10;s12s22;s12;s13;s13;s24;s23;s25;s27;s28s30;s29s33;s31;s36;s37;s38;s39;s21;s40;s14s32;s14s41;d11;d12;d13;d14;s15s19;s5;s6;s11;s16;s17;s18;s19s42;s20s43;s1;s2;s3;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;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;s50;s51;s52;s53;s54;s55;/rC:13.4735,-6.8718,0;14.11,-7.6431,0;14.8087,-5.7637,0;13.8179,-5.9329,0;15.1008,-7.4739,0;15.4552,-6.5333,0;5.3101,11.0559,0;4.3246,10.8861,0;8.6997,.2156,0;9.6852,.3854,0;-1.2132,2.441,0;7.2294,8.7502,0;5.5009,4.0585,0;12.2443,-2.6889,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;13.1416,-.6407,0;13.1781,-5.1643,0;5.9499,10.2873,0;3.9789,9.9478,0;8.0599,.9842,0;10.325,-.3832,0;6.5897,9.5187,0;6.8837,7.8118,0;6.1406,3.2899,0;5.8466,4.9968,0;7.4202,1.7528,0;3.6332,9.0094,0;10.9647,-1.1517,0;6.538,6.8735,0;6.7804,2.5213,0;6.1923,5.9352,0;3.2875,8.0711,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;12.5383,-4.3958,0;1.5589,3.3794,0;11.6045,-1.9203,0;11.8986,-3.6272,0;-.5734,3.2096,0;8.2149,8.9199,0;4.5154,3.8887,0;13.2298,-2.5191,0;0,2.0104,0;15.7372,-8.2453,0;16.441,-6.365,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;12.3731,-1.2805,0;12.9806,-6.9559,0;13.9357,-8.1118,0;14.9809,-5.2942,0;5.483,11.525,0;4.0048,11.2704,0;8.5269,-.2535,0;9.8581,.8546,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;13.4615,-1.025,0;12.8218,-.2565,0;13.5259,-.3209,0;13.5624,-4.8444,0;12.7938,-5.4842,0;5.5656,9.9674,0;6.3342,10.6072,0;4.4481,9.7749,0;3.5098,10.1206,0;8.4442,1.3041,0;7.6757,.6643,0;9.9407,-.703,0;10.7093,-.0633,0;6.9739,9.8386,0;6.2054,9.1989,0;6.4145,7.9847,0;7.3529,7.639,0;5.7564,2.97,0;6.5249,3.6098,0;6.3157,4.824,0;5.3774,5.1697,0;7.8045,2.0727,0;7.0359,1.4329,0;4.1024,8.8366,0;3.164,9.1823,0;10.5805,-1.4716,0;11.349,-.8318,0;6.0688,7.0464,0;7.0072,6.7006,0;6.3961,2.2015,0;7.1647,2.8412,0;6.6615,5.7623,0;5.7231,6.108,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;12.9226,-4.0759,0;12.1541,-4.7156,0;2.0281,3.2065,0;1.0898,3.5522,0;11.2202,-2.2402,0;11.4058,-3.7121,0;15.5623,-8.7137,0;16.7603,-6.7497,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
DuplicatesCHEMBL5188738
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188738.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188738.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188738.sdf