CHEMBL5199814 (2542807) |
Formula | C24H25N3O2 |
MW | 387.48 |
InChIKey | FWFLQHHNUXEXQB-LNNLXFCONA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 54 |
Number_Heavy_Atoms | 29 |
Number_Rings | 5 |
Number_Bonds | 58 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.22 |
logP | 4.9103 |
PSA | 48.31 |
MR | 116.985 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 11.16679 |
PM7_Total_Energy_ev | -4433.29252 |
PM7_Electronic_Energy_ev | -39036.25301 |
PM7_Dipole_Debye | 3.86466 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -7.954 |
PM7_LUMO_Energy_ev | -0.246 |
PM7_COSMO_Area_square_ang | 395.21 |
PM7_COSMO_Volue_cubic_ang | 474.42 |
PM7_Electron_Affinity_ev | 0.246 |
PM7_Ionization_Energy_ev | 7.954 |
PM7_Energy_Gap_ev | 7.708 |
PM7_Global_Hardness_ev | 3.854 |
PM7_Global_Softness_ev | 0.2594706798131811 |
PM7_Chemical_Potential_ev | -4.1 |
PM7_Electronigativity_ev | 4.1 |
PM7_Back_Donation_Energy_ev | -0.9635 |
PM7_Electrophilicity_ev | 2.1808510638297873 |
OPENEYE_Name | 1-[(3-methoxyphenyl)methyl]-~{N}-tetrahydropyran-4-yl-pyrrolo[3,2-c]quinolin-4-amine |
SMILES | c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)OC)c(n2)NC5CCOCC5 |
Canonical_SMILES | COc1cccc(c1)Cn1ccc2c1c1ccccc1nc2NC1CCOCC1 |
InChI | 1/C24H25N3O2/c1-28-19-6-4-5-17(15-19)16-27-12-9-21-23(27)20-7-2-3-8-22(20)26-24(21)25-18-10-13-29-14-11-18/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,25,26)/f/h25H |
InChI_3D | 1S/C24H25N3O2/c1-28-19-6-4-5-17(15-19)16-27-12-9-21-23(27)20-7-2-3-8-22(20)26-24(21)25-18-10-13-29-14-11-18/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,25,26) |
AuxInfo | 1/1/N:23,1,2,3,5,7,4,6,8,18,19,10,20,21,9,24,13,22,16,11,12,14,15,17,27,25,26,29,28/E:(10,11)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s8;s5d9;d6s11;s11d12;d7s9;s12;;;s18;s19;s18s19;;s13;s14d17;s10s15s24;s17s22;s20s21;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s27;/rC:0,1.0056,0;;1.1276,5.6869,0;.8679,1.5134,0;1.7911,4.9387,0;.8679,-.4978,0;.1434,5.4824,0;4.224,1.6775,0;.4963,3.7837,0;3.817,2.5999,0;1.7358,1.0056,0;3.4726,1.0054,0;1.4805,3.9881,0;1.7371,0,0;2.6012,1.5124,0;-.1772,4.5298,0;3.4748,.0022,0;3.9962,-3.186,0;5.326,-2.0716,0;4.6419,-3.9565,0;5.9717,-2.8421,0;4.3416,-2.2475,0;-1.4698,3.3768,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;5.6329,-3.7884,0;-1.1563,4.3264,0;-.4337,1.2543,0;-.4327,-.2506,0;1.285,6.1615,0;.8679,2.0134,0;2.2807,5.0404,0;.8677,-.9978,0;-.1883,5.8565,0;4.7127,1.5719,0;.341,3.3084,0;4.0684,3.0321,0;3.5639,-2.9349,0;3.6742,-3.5685,0;5.7589,-1.8215,0;5.1544,-1.602,0;4.2082,-4.2053,0;4.8107,-4.4271,0;6.4055,-3.0906,0;6.2925,-2.4586,0;3.8493,-2.1599,0;-.9949,3.2201,0;-1.9446,3.5335,0;-1.6265,2.902,0;2.5199,3.5763,0;1.7746,2.9095,0;4.7739,-.2474,0; |
Duplicates | CHEMBL5199814 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199814.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199814.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199814.sdf |