CHEMBL5199601 (2542584) |
Formula | C26H21N3O2 |
MW | 407.47 |
InChIKey | POBMVNUXBIPZGA-LELJVTLKNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 31 |
Number_Rings | 5 |
Number_Bonds | 56 |
Rotat_Bonds | 7 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 3 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.93 |
logP | 5.2436 |
PSA | 77.75 |
MR | 122.32 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 29.087 |
PM7_Total_Energy_ev | -4625.16581 |
PM7_Electronic_Energy_ev | -42459.47282 |
PM7_Dipole_Debye | 3.26129 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.356 |
PM7_LUMO_Energy_ev | -0.733 |
PM7_COSMO_Area_square_ang | 367.92 |
PM7_COSMO_Volue_cubic_ang | 501.64 |
PM7_Electron_Affinity_ev | 0.733 |
PM7_Ionization_Energy_ev | 8.356 |
PM7_Energy_Gap_ev | 7.623 |
PM7_Global_Hardness_ev | 3.8115 |
PM7_Global_Softness_ev | 0.26236389872753507 |
PM7_Chemical_Potential_ev | -4.5445 |
PM7_Electronigativity_ev | 4.5445 |
PM7_Back_Donation_Energy_ev | -0.952875 |
PM7_Electrophilicity_ev | 2.7092326183917095 |
OPENEYE_Name | 3-benzoyl-~{N}-[2-(1~{H}-indol-3-yl)ethyl]-1~{H}-indole-5-carboxamide |
SMILES | c1ccc(cc1)C(=O)c2c[nH]c3c2cc(cc3)C(=O)NCCc4c[nH]c5c4cccc5 |
Canonical_SMILES | O=C(c1ccc2c(c1)c(c[nH]2)C(=O)c1ccccc1)NCCc1c[nH]c2c1cccc2 |
InChI | 1/C26H21N3O2/c30-25(17-6-2-1-3-7-17)22-16-29-24-11-10-18(14-21(22)24)26(31)27-13-12-19-15-28-23-9-5-4-8-20(19)23/h1-11,14-16,28-29H,12-13H2,(H,27,31)/f/h27H |
InChI_3D | 1S/C26H21N3O2/c30-25(17-6-2-1-3-7-17)22-16-29-24-11-10-18(14-21(22)24)26(31)27-13-12-19-15-28-23-9-5-4-8-20(19)23/h1-11,14-16,28-29H,12-13H2,(H,27,31) |
AuxInfo | 1/1/N:1,3,4,2,5,7,8,6,10,9,11,25,26,12,14,13,17,18,20,15,16,19,21,22,23,24,29,28,27,30,31/E:(2,3)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;;;d6;s12;d7s8;s9d12;d13s16;d14s15;d10s15;s11d16;s17s19;s18;s20;s25;s13s22;s14s21;s24s26;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s28;s29;/rC:10.5956,-6.8921,0;;9.7317,-7.3959,0;10.597,-5.8921,0;0,1.0058,0;.868,-.4978,0;8.8604,-6.8945,0;9.7258,-5.3907,0;4.2359,-5.0731,0;.868,1.5138,0;4.5423,-6.031,0;5.8863,-4.5342,0;7.0171,-6.8937,0;3.2858,.5023,0;1.736,-.0012,0;6.2003,-5.4837,0;8.853,-5.8894,0;4.9078,-4.3247,0;7.121,-5.8919,0;2.6938,-.3125,0;1.736,1.0058,0;5.5276,-6.2329,0;7.9863,-5.3907,0;4.5988,-3.3737,0;3.0028,-1.2636,0;3.3117,-2.2146,0;6.0324,-7.1043,0;2.6938,1.3169,0;3.6207,-3.1657,0;7.9849,-4.3907,0;5.268,-2.6306,0;11.0289,-7.1415,0;-.4327,-.2506,0;9.7331,-7.8959,0;11.03,-5.6421,0;-.4337,1.2545,0;.8677,-.9978,0;8.4285,-7.1464,0;9.7265,-4.8907,0;3.7469,-4.9684,0;.868,2.0138,0;4.2083,-6.4031,0;6.2201,-4.162,0;7.3891,-7.2278,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.8297,-7.5614,0;2.8483,1.7924,0;3.2861,-3.5373,0; |
Duplicates | CHEMBL5199601 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199601.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199601.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199601.sdf |