| ChEBI188750 (103041) |
| Formula | C24H28N6O2 |
| MW | 432.52 |
| InChIKey | LIQIDZGLICOHPT-SWOWOAAGNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 3 |
| Number_Bonds | 62 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 4 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.99 |
| logP | 5.518 |
| PSA | 108.04 |
| MR | 125.007 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -10.63128 |
| PM7_Total_Energy_ev | -5033.7481 |
| PM7_Electronic_Energy_ev | -48288.08336 |
| PM7_Dipole_Debye | 9.55163 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.983 |
| PM7_LUMO_Energy_ev | -0.134 |
| PM7_COSMO_Area_square_ang | 410.64 |
| PM7_COSMO_Volue_cubic_ang | 552.06 |
| PM7_Electron_Affinity_ev | 0.134 |
| PM7_Ionization_Energy_ev | 8.983 |
| PM7_Energy_Gap_ev | 8.849 |
| PM7_Global_Hardness_ev | 4.4245 |
| PM7_Global_Softness_ev | 0.22601423889705052 |
| PM7_Chemical_Potential_ev | -4.5585 |
| PM7_Electronigativity_ev | 4.5585 |
| PM7_Back_Donation_Energy_ev | -1.106125 |
| PM7_Electrophilicity_ev | 2.348279155836818 |
| OPENEYE_Name | 1-[1-methyl-1-[3-[1-methyl-1-(3-pyridylcarbamoylamino)ethyl]phenyl]ethyl]-3-(3-pyridyl)urea |
| SMILES | c1cc(cc(c1)C(C)(C)NC(=O)Nc2cccnc2)C(C)(C)NC(=O)Nc3cccnc3 |
| Canonical_SMILES | O=C(NC(c1cccc(c1)C(NC(=O)Nc1cccnc1)(C)C)(C)C)Nc1cccnc1 |
| InChI | 1/C24H28N6O2/c1-23(2,29-21(31)27-19-10-6-12-25-15-19)17-8-5-9-18(14-17)24(3,4)30-22(32)28-20-11-7-13-26-16-20/h5-16H,1-4H3,(H2,27,29,31)(H2,28,30,32)/f/h27-30H |
| InChI_3D | 1S/C24H28N6O2/c1-23(2,29-21(31)27-19-10-6-12-25-15-19)17-8-5-9-18(14-17)24(3,4)30-22(32)28-20-11-7-13-26-16-20/h5-16H,1-4H3,(H2,27,29,31)(H2,28,30,32) |
| AuxInfo | 1/1/N:19,20,21,22,1,2,3,4,5,6,7,9,10,8,11,12,13,14,15,16,17,18,23,24,25,26,27,28,29,30,31,32/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;s2;s3;;;s4d8;d5s8;s6d11;s7d12;;;;;;;s13s19s20;s14s21s22;d9s11;d10s12;s15s17;s16s18;s17s23;s18s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;s29;s30;/rC:4.1091,-6.1335,0;-.8675,.4975,0;-2.8303,-5.1349,0;4.1062,-5.1335,0;3.2386,-6.6361,0;;-1.9664,-5.6386,0;2.3711,-5.1335,0;-.8675,1.5027,0;-3.7015,-5.6362,0;.8675,1.5027,0;-2.8362,-7.14,0;3.2416,-4.6309,0;2.3652,-6.1387,0;.8675,.4975,0;-1.965,-6.6387,0;2.3803,-1.3797,0;-.2329,-6.6387,0;2.2442,-2.8795,0;4.2442,-2.8824,0;.9991,-5.7727,0;1.9992,-7.5047,0;3.2442,-2.881,0;1.4992,-6.6387,0;0,2.0104,0;-3.7089,-6.6413,0;2.3818,-.3797,0;-1.0989,-7.1387,0;3.2456,-1.881,0;.6331,-7.1387,0;1.5136,-1.8784,0;-.2329,-5.6387,0;4.5425,-6.3829,0;-1.3001,.2469,0;-2.8288,-4.6349,0;4.5392,-4.8835,0;3.2401,-7.1361,0;0,-.5,0;-1.533,-5.3893,0;1.9388,-4.8823,0;-1.3012,1.7514,0;-4.1334,-5.3843,0;1.3012,1.7514,0;-2.8355,-7.64,0;2.2434,-3.3795,0;2.2449,-2.3795,0;1.7442,-2.8788,0;4.2449,-2.3824,0;4.2434,-3.3824,0;4.7442,-2.8831,0;1.4322,-5.5227,0;.5661,-6.0227,0;.7491,-5.3396,0;1.5661,-7.7547,0;2.4322,-7.2547,0;2.2492,-7.9377,0;2.8151,-.1303,0;-1.0989,-7.6387,0;3.679,-1.6316,0;.6331,-7.6387,0; |
| Duplicates | ChEBI188750 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188750.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188750.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188750.sdf |