CHEMBL5199699 (2542687) |
Formula | C20H25FN2O2 |
MW | 344.43 |
InChIKey | IBILCHWJPRSVLW-MPIMZMORNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 50 |
Number_Heavy_Atoms | 25 |
Number_Rings | 3 |
Number_Bonds | 52 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.86 |
logP | 5.063 |
PSA | 54.12 |
MR | 97.2099 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -96.41816 |
PM7_Total_Energy_ev | -4222.65083 |
PM7_Electronic_Energy_ev | -32644.9719 |
PM7_Dipole_Debye | 1.65075 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.027 |
PM7_LUMO_Energy_ev | -0.306 |
PM7_COSMO_Area_square_ang | 366.07 |
PM7_COSMO_Volue_cubic_ang | 426.87 |
PM7_Electron_Affinity_ev | 0.306 |
PM7_Ionization_Energy_ev | 9.027 |
PM7_Energy_Gap_ev | 8.721 |
PM7_Global_Hardness_ev | 4.3605 |
PM7_Global_Softness_ev | 0.2293314986813439 |
PM7_Chemical_Potential_ev | -4.6665 |
PM7_Electronigativity_ev | 4.6665 |
PM7_Back_Donation_Energy_ev | -1.090125 |
PM7_Electrophilicity_ev | 2.496986842105263 |
OPENEYE_Name | ~{N}-cyclooctyl-4-(4-fluoro-2-methoxy-phenyl)-1~{H}-pyrrole-2-carboxamide |
SMILES | c1cc(cc(c1c2cc([nH]c2)C(=O)NC3CCCCCCC3)OC)F |
Canonical_SMILES | COc1cc(F)ccc1c1c[nH]c(c1)C(=O)NC1CCCCCCC1 |
InChI | 1/C20H25FN2O2/c1-25-19-12-15(21)9-10-17(19)14-11-18(22-13-14)20(24)23-16-7-5-3-2-4-6-8-16/h9-13,16,22H,2-8H2,1H3,(H,23,24)/f/h23H |
InChI_3D | 1S/C20H25FN2O2/c1-25-19-12-15(21)9-10-17(19)14-11-18(22-13-14)20(24)23-16-7-5-3-2-4-6-8-16/h9-13,16,22H,2-8H2,1H3,(H,23,24) |
AuxInfo | 1/1/N:20,12,13,14,15,16,17,18,2,1,3,4,5,7,9,19,6,10,8,11,25,21,22,23,24/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s4d6;s2d4;d3;s10;;s12;s12;s13;s14;s15;s16;s17s18;;s5s10;s11s19;d11;s8s20;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s22;/rC:2.5827,-.7035,0;3.1725,-1.5174,0;;1.7677,-2.5356,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;1.1778,-1.7216,0;2.768,-2.4376,0;-.3065,.9518,0;-1.2577,1.2604,0;-6.14,.2723,0;-5.4663,-.4784,0;-6.0871,1.2759,0;-4.463,-.5362,0;-5.3367,1.9444,0;-3.7124,.1323,0;-4.3333,1.8865,0;-3.6651,1.1311,0;-.2262,-2.736,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;.183,-1.8235,0;3.3548,-3.2473,0;2.7859,-.2467,0;3.6697,-1.4643,0;-.2944,-.4041,0;1.5624,-2.9915,0;1.789,1.1056,0;-6.6154,.4271,0;-6.4128,-.1467,0;-5.9124,-.7041,0;-5.3643,-.9678,0;-6.3125,1.7222,0;-6.5764,1.1729,0;-4.62,-1.0109,0;-4.0451,-.8108,0;-5.1796,2.4191,0;-5.7545,2.2189,0;-3.4863,-.3137,0;-3.2235,.237,0;-3.8861,2.1101,0;-4.4341,2.3763,0;-3.391,1.5493,0;.2301,-2.9405,0;-.6824,-2.5314,0;-.4307,-3.1922,0;.5,2.0426,0;-1.8964,.102,0; |
Duplicates | CHEMBL5199699 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199699.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199699.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199699.sdf |