CHEMBL5199876 (2542870) |
Formula | C22H25N3O2 |
MW | 363.46 |
InChIKey | QJBDJEBKHQXECK-ZGZFQTMPNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 27 |
Number_Rings | 3 |
Number_Bonds | 54 |
Rotat_Bonds | 9 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.35 |
logP | 4.359 |
PSA | 77.12 |
MR | 107.626 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -41.75883 |
PM7_Total_Energy_ev | -4189.41959 |
PM7_Electronic_Energy_ev | -35131.00234 |
PM7_Dipole_Debye | 7.4942 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.739 |
PM7_LUMO_Energy_ev | -0.493 |
PM7_COSMO_Area_square_ang | 397.31 |
PM7_COSMO_Volue_cubic_ang | 467.12 |
PM7_Electron_Affinity_ev | 0.493 |
PM7_Ionization_Energy_ev | 8.739 |
PM7_Energy_Gap_ev | 8.246 |
PM7_Global_Hardness_ev | 4.123 |
PM7_Global_Softness_ev | 0.2425418384671356 |
PM7_Chemical_Potential_ev | -4.616 |
PM7_Electronigativity_ev | 4.616 |
PM7_Back_Donation_Energy_ev | -1.03075 |
PM7_Electrophilicity_ev | 2.5839747756487994 |
OPENEYE_Name | ~{N}-[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-1-butyl-indole-3-carboxamide |
SMILES | c1ccc(cc1)CC(C(=O)N)NC(=O)c2cn(c3c2cccc3)CCCC |
Canonical_SMILES | CCCCn1cc(c2c1cccc2)C(=O)N[C@H](C(=O)N)Cc1ccccc1 |
InChI | 1/C22H25N3O2/c1-2-3-13-25-15-18(17-11-7-8-12-20(17)25)22(27)24-19(21(23)26)14-16-9-5-4-6-10-16/h4-12,15,19H,2-3,13-14H2,1H3,(H2,23,26)(H,24,27)/f/h24H,23H2 |
InChI_3D | 1S/C22H25N3O2/c1-2-3-13-25-15-18(17-11-7-8-12-20(17)25)22(27)24-19(21(23)26)14-16-9-5-4-6-10-16/h4-12,15,19H,2-3,13-14H2,1H3,(H2,23,26)(H,24,27)/t19-/m0/s1 |
AuxInfo | 1/1/N:17,19,20,1,3,4,2,5,7,8,6,9,21,18,10,13,11,12,22,14,16,15,24,25,23,27,26/E:(5,6)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;s12;;;s13;s17;s19;s20;s16s18;s10s14s21;s16;s15s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;/rC:3.8817,-6.7719,0;;4.553,-6.0307,0;2.9029,-6.5668,0;0,1.0058,0;.868,-.4978,0;4.2424,-5.0747,0;2.5923,-5.6108,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.2605,-4.8599,0;1.736,1.0058,0;3.0028,-1.2636,0;1.6915,-3.2667,0;3.9298,5.1211,0;2.9515,-3.9088,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6426,-2.9578,0;2.6938,1.3169,0;.9484,-2.5976,0;2.3336,-2.0067,0;3.9809,-1.4715,0;1.4835,-4.2449,0;4.0362,-7.2475,0;-.4327,-.2506,0;5.0419,-6.1354,0;2.5689,-6.9388,0;-.4337,1.2545,0;.8677,-.9978,0;4.5781,-4.7042,0;2.103,-5.5083,0;.868,2.0138,0;3.7858,.5023,0;3.4543,5.2756,0;4.4054,4.9666,0;4.0843,5.5967,0;3.4271,-3.7543,0;2.476,-4.0633,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1181,-2.8033,0;.4729,-2.752,0;1.0524,-2.1085,0;1.8445,-1.9027,0; |
Duplicates | CHEMBL5199876 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199876.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199876.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199876.sdf |