CHEMBL5199719_s0 (2542709) |
Formula | C35H47NO3 |
MW | 529.76 |
InChIKey | BEDYJWLPQHZUEW-ACIDLTHQNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 86 |
Number_Heavy_Atoms | 39 |
Number_Rings | 3 |
Number_Bonds | 88 |
Rotat_Bonds | 15 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 7.34 |
logP | 9.4503 |
PSA | 47.56 |
MR | 166.061 |
ABS | 0.17 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -111.88957 |
PM7_Total_Energy_ev | -6005.86268 |
PM7_Electronic_Energy_ev | -65480.99702 |
PM7_Dipole_Debye | 3.58191 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.06 |
PM7_LUMO_Energy_ev | 0.069 |
PM7_COSMO_Area_square_ang | 541.66 |
PM7_COSMO_Volue_cubic_ang | 740.12 |
PM7_Electron_Affinity_ev | -0.069 |
PM7_Ionization_Energy_ev | 8.06 |
PM7_Energy_Gap_ev | 8.129 |
PM7_Global_Hardness_ev | 4.0645 |
PM7_Global_Softness_ev | 0.24603272235207282 |
PM7_Chemical_Potential_ev | -3.9955 |
PM7_Electronigativity_ev | 3.9955 |
PM7_Back_Donation_Energy_ev | -1.016125 |
PM7_Electrophilicity_ev | 1.963835680895559 |
OPENEYE_Name | (2~{E},6~{E},10~{E})-2,6,10-trimethyl-13-[(2~{S})-2-methyl-6-propoxy-chroman-2-yl]-~{N}-phenyl-trideca-2,6,10-trienamide |
SMILES | c1ccc(cc1)NC(=O)C(=CCCC(=CCCC(=CCCC2(CCc3cc(ccc3O2)OCCC)C)C)C)C |
Canonical_SMILES | CCCOc1ccc2c(c1)CC[C@](O2)(C)CC/C=C(/CC/C=C(/CC/C=C(/C(=O)Nc1ccccc1)C)C)C |
InChI | 1/C35H47NO3/c1-6-25-38-32-20-21-33-30(26-32)22-24-35(5,39-33)23-12-16-28(3)14-10-13-27(2)15-11-17-29(4)34(37)36-31-18-8-7-9-19-31/h7-9,13,16-21,26H,6,10-12,14-15,22-25H2,1-5H3,(H,36,37)/f/h36H |
InChI_3D | 1S/C35H47NO3/c1-6-25-38-32-20-21-33-30(26-32)22-24-35(5,39-33)23-12-16-28(3)14-10-13-27(2)15-11-17-29(4)34(37)36-31-18-8-7-9-19-31/h7-9,13,16-21,26H,6,10-12,14-15,22-25H2,1-5H3,(H,36,37)/b27-13+,28-16+,29-17+/t35-/m0/s1 |
AuxInfo | 1/1/N:27,24,25,23,26,34,1,2,3,29,28,30,14,32,31,15,13,4,5,7,6,20,33,21,35,8,17,18,16,9,10,12,11,19,22,36,37,39,38/E:(8,9)(18,19)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;;;w13;w14;w15;s16;s9;s20;s21;s16;s17;s18;s22;;s13;s14;s15;s17s28;s18s29;s22s30;s27;s34;s10s19;d19;s11s22;s12s35;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;/rC:.7553,-9.9562,0;1.7393,-10.1347,0;.4124,-9.0168,0;2.387,-9.366,0;1.0601,-8.2481,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;2.0507,-8.4187,0;1.7374,1.0057,0;;3.9836,-6.1245,0;5.5764,-2.8898,0;7.1691,.3449,0;4.3237,-7.0648,0;5.9165,-3.8302,0;7.5093,-.5955,0;3.6794,-7.8296,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.3082,-7.2404,0;6.901,-4.0058,0;8.4937,-.7711,0;3.8219,1.9422,0;-.861,-3.5012,0;4.6279,-5.3597,0;6.2207,-2.125,0;6.1847,.5205,0;5.2722,-4.5949,0;6.865,-1.3603,0;5.2002,.6961,0;-.8624,-2.5012,0;-.8639,-1.5013,0;2.695,-7.654,0;4.0196,-8.77,0;2.6052,1.5109,0;-.8653,-.5013,0;.4332,-10.3386,0;1.9087,-10.6051,0;-.0799,-8.9297,0;2.8789,-9.4552,0;.8886,-7.7784,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.4914,-6.0366,0;5.0841,-2.802,0;7.4913,.7273,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;5.2204,-7.7327,0;5.396,-6.7482,0;5.8004,-7.3282,0;6.9888,-3.5135,0;6.8132,-4.498,0;7.3932,-4.0936,0;8.5815,-.2789,0;8.4059,-1.2633,0;8.986,-.8589,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;-1.361,-3.502,0;-.361,-3.5005,0;-.8602,-4.0012,0;4.2455,-5.0375,0;5.0103,-5.6818,0;5.8383,-1.8029,0;6.603,-2.4472,0;6.2725,1.0127,0;6.0969,.0283,0;5.6546,-4.9171,0;4.8898,-4.2728,0;7.2474,-1.6824,0;6.4826,-1.0381,0;5.288,1.1883,0;5.1124,.2039,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.5249,-7.1838,0; |
Duplicates | CHEMBL5199719_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199719_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199719_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199719_s0.sdf |