CHEMBL5199956 (2542951) |
Formula | C28H35FO4 |
MW | 454.58 |
InChIKey | XYGDKDSKVYWEFC-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 68 |
Number_Heavy_Atoms | 33 |
Number_Rings | 5 |
Number_Bonds | 72 |
Rotat_Bonds | 6 |
Unbranched_Chain | 3 |
Chiral_Centers | 6 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.37 |
logP | 5.1744 |
PSA | 63.6 |
MR | 125.288 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -201.67387 |
PM7_Total_Energy_ev | -5558.85967 |
PM7_Electronic_Energy_ev | -53323.3917 |
PM7_Dipole_Debye | 4.78074 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.637 |
PM7_LUMO_Energy_ev | -0.171 |
PM7_COSMO_Area_square_ang | 434.52 |
PM7_COSMO_Volue_cubic_ang | 563.85 |
PM7_Electron_Affinity_ev | 0.171 |
PM7_Ionization_Energy_ev | 9.637 |
PM7_Energy_Gap_ev | 9.466 |
PM7_Global_Hardness_ev | 4.733 |
PM7_Global_Softness_ev | 0.21128248468201985 |
PM7_Chemical_Potential_ev | -4.904 |
PM7_Electronigativity_ev | 4.904 |
PM7_Back_Donation_Energy_ev | -1.18325 |
PM7_Electrophilicity_ev | 2.5405890555672936 |
OPENEYE_Name | 2-(4-fluorophenyl)ethyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-13-hydroxy-5,9-dimethyl-14-methylene-15-oxo-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate |
SMILES | c1cc(ccc1CCOC(=O)C2(CCCC3(C2CCC45C3CCC(C4)(C(=C)C5=O)O)C)C)F |
Canonical_SMILES | Fc1ccc(cc1)CCOC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](C1)(C(=C)C3=O)O)C |
InChI | 1/C28H35FO4/c1-18-23(30)27-14-9-21-25(2,22(27)10-15-28(18,32)17-27)12-4-13-26(21,3)24(31)33-16-11-19-5-7-20(29)8-6-19/h5-8,21-22,32H,1,4,9-17H2,2-3H3 |
InChI_3D | 1S/C28H35FO4/c1-18-23(30)27-14-9-21-25(2,22(27)10-15-28(18,32)17-27)12-4-13-26(21,3)24(31)33-16-11-19-5-7-20(29)8-6-19/h5-8,21-22,32H,1,4,9-17H2,2-3H3/t21-,22-,25+,26+,27+,28-/m0/s1 |
AuxInfo | 1/0/N:9,26,25,11,1,2,3,4,13,12,27,17,16,15,14,28,18,7,5,6,20,19,8,10,24,23,22,21,33,29,30,31,32/E:(5,6)(7,8)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;;;;;s12;s13;s11;s11;;s12;s13;s7s14s18;s8s15s18s19;s10s16s20;s17s19s20;s23;s24;s5;s27;d8;d10;s21;s10s28;s6;s1;s2;s3;s4;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;/rC:1.6665,-5.3647,0;-.0433,-5.6594,0;1.8372,-6.3553,0;.1274,-6.65,0;.7271,-5.0218,0;1.0685,-7.003,0;-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.7207,-1.7197,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.5255,4.3728,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;.5573,-4.0363,0;.3874,-3.0508,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;-2.7073,5.3561,0;.2176,-2.0654,0;1.2383,-7.9885,0;2.0503,-5.0443,0;-.5123,-5.4859,0;2.3069,-6.5268,0;-.2578,-6.9687,0;-4.7446,4.3661,0;-4.2519,5.0784,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;.0645,-4.1212,0;1.05,-3.9514,0;-.1053,-3.1357,0;.8802,-2.9659,0;-3.1785,5.5233,0; |
Duplicates | CHEMBL5199956 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199956.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199956.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199956.sdf |