CHEMBL100121_p0 (125) |
Formula | C24H28N4O2 |
MW | 404.51 |
InChIKey | IWDYDSAEPJGCCN-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 58 |
Number_Heavy_Atoms | 30 |
Number_Rings | 4 |
Number_Bonds | 61 |
Rotat_Bonds | 7 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 0 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.75 |
logP | 3.6833 |
PSA | 58.56 |
MR | 126.713 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 7.2114 |
PM7_Total_Energy_ev | -4660.12498 |
PM7_Electronic_Energy_ev | -39533.77459 |
PM7_Dipole_Debye | 5.25092 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.804 |
PM7_LUMO_Energy_ev | -1.08 |
PM7_COSMO_Area_square_ang | 446 |
PM7_COSMO_Volue_cubic_ang | 497 |
PM7_Electron_Affinity_ev | 1.08 |
PM7_Ionization_Energy_ev | 8.804 |
PM7_Energy_Gap_ev | 7.724 |
PM7_Global_Hardness_ev | 3.862 |
PM7_Global_Softness_ev | 0.2589331952356292 |
PM7_Chemical_Potential_ev | -4.942 |
PM7_Electronigativity_ev | 4.942 |
PM7_Back_Donation_Energy_ev | -0.9655 |
PM7_Electrophilicity_ev | 3.162009839461419 |
OPENEYE_Name | ethyl 3-[4-(7-methyl-2-phenyl-1,8-naphthyridin-4-yl)piperazin-1-yl]propanoate |
SMILES | c1ccc(cc1)c2cc(c3ccc(nc3n2)C)N4CCN(CC4)CCC(=O)OCC |
Canonical_SMILES | CCOC(=O)CCN1CCN(CC1)c1cc(nc2c1ccc(n2)C)c1ccccc1 |
InChI | 1/C24H28N4O2/c1-3-30-23(29)11-12-27-13-15-28(16-14-27)22-17-21(19-7-5-4-6-8-19)26-24-20(22)10-9-18(2)25-24/h4-10,17H,3,11-16H2,1-2H3 |
InChI_3D | 1S/C24H28N4O2/c1-3-30-23(29)11-12-27-13-15-28(16-14-27)22-17-21(19-7-5-4-6-8-19)26-24-20(22)10-9-18(2)25-24/h4-10,17H,3,11-16H2,1-2H3 |
AuxInfo | 1/0/N:21,20,24,1,2,3,5,6,7,4,22,23,18,19,16,17,8,13,10,9,12,11,15,14,26,25,28,27,29,30/E:(5,6)(7,8)(13,14)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9;s8s10;s7;d9;;;;s16;s17;s13;;s15;s22;s21;d12s14;d13s14;s11s16s17;s18s19s23;d15;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4848,1.0014,0;0,1.0089,0;1.7414,1.0089,0;2.5662,-7.2654,0;1.724,-2.748,0;3.4588,-2.7577,0;1.7184,-3.7531,0;3.4532,-3.7628,0;-.8675,1.5063,0;1.6863,-9.7605,0;2.5718,-6.2654,0;2.5774,-5.2654,0;1.6918,-8.7605,0;2.6125,1.5125,0;.8707,1.5185,0;2.5941,-2.2553,0;2.5829,-4.2654,0;3.4294,-7.7702,0;1.6974,-7.7606,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;-.4326,-.2506,0;3.9121,-.2597,0;1.5565,-2.2769,0;1.231,-2.8317,0;3.9507,-2.8468,0;3.6315,-2.2885,0;1.2266,-3.6626,0;1.5429,-4.2213,0;3.6234,-4.2329,0;3.9459,-3.6778,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;1.1863,-9.7577,0;2.1862,-9.7633,0;1.6835,-10.2605,0;3.0718,-6.2682,0;2.0718,-6.2626,0;3.0774,-5.2682,0;2.0774,-5.2626,0;2.1918,-8.7633,0;1.1918,-8.7578,0; |
Duplicates | CHEMBL100121_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100121_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100121_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100121_p0.sdf |