CHEMBL5199619 (2542599) |
Formula | C29H33FN2O2 |
MW | 460.59 |
InChIKey | NDUVWMYQRPSJDM-VJSLDGLSNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 67 |
Number_Heavy_Atoms | 34 |
Number_Rings | 4 |
Number_Bonds | 70 |
Rotat_Bonds | 9 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
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 | 1 |
XLogP3 | 0 |
XLogP | 6.62 |
logP | 6.3886 |
PSA | 41.57 |
MR | 136.366 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -80.00406 |
PM7_Total_Energy_ev | -5436.23072 |
PM7_Electronic_Energy_ev | -48986.99218 |
PM7_Dipole_Debye | 4.06505 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -7.855 |
PM7_LUMO_Energy_ev | -0.199 |
PM7_COSMO_Area_square_ang | 487.05 |
PM7_COSMO_Volue_cubic_ang | 581.13 |
PM7_Electron_Affinity_ev | 0.199 |
PM7_Ionization_Energy_ev | 7.855 |
PM7_Energy_Gap_ev | 7.656 |
PM7_Global_Hardness_ev | 3.828 |
PM7_Global_Softness_ev | 0.2612330198537095 |
PM7_Chemical_Potential_ev | -4.027 |
PM7_Electronigativity_ev | 4.027 |
PM7_Back_Donation_Energy_ev | -0.957 |
PM7_Electrophilicity_ev | 2.1181725444096133 |
OPENEYE_Name | ~{N}-[2-[2-(3-fluorophenyl)-4-[4-(~{N}-methylanilino)cyclohexoxy]phenyl]ethyl]acetamide |
SMILES | c1ccc(cc1)N(C2CCC(CC2)Oc3ccc(c(c3)c4cccc(c4)F)CCNC(=O)C)C |
Canonical_SMILES | CC(=O)NCCc1ccc(cc1c1cccc(c1)F)O[C@@H]1CC[C@@H](CC1)N(c1ccccc1)C |
InChI | 1/C29H33FN2O2/c1-21(33)31-18-17-22-11-14-28(20-29(22)23-7-6-8-24(30)19-23)34-27-15-12-26(13-16-27)32(2)25-9-4-3-5-10-25/h3-11,14,19-20,26-27H,12-13,15-18H2,1-2H3,(H,31,33)/f/h31H |
InChI_3D | 1S/C29H33FN2O2/c1-21(33)31-18-17-22-11-14-28(20-29(22)23-7-6-8-24(30)19-23)34-27-15-12-26(13-16-27)32(2)25-9-4-3-5-10-25/h3-11,14,19-20,26-27H,12-13,15-18H2,1-2H3,(H,31,33)/t26-,27+ |
AuxInfo | 1/1/N:26,27,1,2,3,4,5,10,7,8,6,20,21,9,22,23,28,29,12,11,19,15,13,18,16,24,25,17,14,34,30,31,32,33/E:(4,5)(9,10)(12,13)(15,16)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;;;s5d12;s11s13;s6d14;d7s8;s9d11;d10s12;;;;s20;s21;s20s21;s22s23;s19;;s15;s28;s19s29;s16s24s27;d19;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.8498,10.0224,0;-6.9808,9.5275,0;-2.863,9.1599,0;-.8675,1.5027,0;.8675,1.5027,0;-2.86,8.1547,0;-7.8527,11.0276,0;-4.595,8.1496,0;-6.1177,11.0327,0;-6.1148,10.0275,0;-4.5979,9.1548,0;-3.7319,9.6548,0;0,2.0104,0;-3.726,7.6444,0;-6.9867,11.5379,0;-4.6082,13.1523,0;-2.501,4.0552,0;-.8713,4.6502,0;-2.8458,4.9995,0;-1.216,5.5945,0;-1.5155,3.8854,0;-2.205,5.7739,0;-4.6111,14.1523,0;.866,3.5104,0;-3.7348,10.6548,0;-3.7378,11.6548,0;-3.7407,12.6548,0;0,3.0104,0;-5.4728,12.6497,0;-3.7231,6.6444,0;-6.9897,12.5379,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2817,9.7705,0;-6.9794,9.0275,0;-2.431,9.4118,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4255,7.9072,0;-8.2872,11.2751,0;-5.028,7.8996,0;-5.6847,11.2827,0;-2.4996,3.5552,0;-2.9933,3.9675,0;-.4382,4.9002,0;-.5502,4.2669,0;-3.278,4.7482,0;-3.169,5.3809,0;-1.2145,6.0945,0;-.7235,5.6808,0;-1.6856,3.4152,0;-2.0335,6.2436,0;-5.1111,14.1508,0;-4.1111,14.1537,0;-4.6126,14.6523,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;-4.2348,10.6534,0;-3.2348,10.6563,0;-4.2378,11.6534,0;-3.2378,11.6563,0;-3.3084,12.9061,0; |
Duplicates | CHEMBL5199619;CHEMBL5204454 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199619.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199619.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199619.sdf |