| CHEMBL106609 (6983) |
| Formula | C29H31N3O2 |
| MW | 453.58 |
| InChIKey | CZPWZLLKNSCBBA-SREBMQDQNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 65 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 4 |
| Number_Bonds | 68 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 5 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.89 |
| logP | 6.176 |
| PSA | 54.34 |
| MR | 141.662 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -30.14446 |
| PM7_Total_Energy_ev | -5130.37451 |
| PM7_Electronic_Energy_ev | -50243.22746 |
| PM7_Dipole_Debye | 7.24258 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.234 |
| PM7_LUMO_Energy_ev | -0.174 |
| PM7_COSMO_Area_square_ang | 460.27 |
| PM7_COSMO_Volue_cubic_ang | 576.62 |
| PM7_Electron_Affinity_ev | 0.174 |
| PM7_Ionization_Energy_ev | 8.234 |
| PM7_Energy_Gap_ev | 8.06 |
| PM7_Global_Hardness_ev | 4.03 |
| PM7_Global_Softness_ev | 0.24813895781637718 |
| PM7_Chemical_Potential_ev | -4.204 |
| PM7_Electronigativity_ev | 4.204 |
| PM7_Back_Donation_Energy_ev | -1.0075 |
| PM7_Electrophilicity_ev | 2.1927563275434245 |
| OPENEYE_Name | 1-[(3,5-dimethylphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-3-isoquinolyl)urea |
| SMILES | c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2NC(=O)N(C)Cc4cc(cc(c4)C)C)C)C)C |
| Canonical_SMILES | Cc1cc(cc(c1)C)CN(C(=O)Nc1n(C)c(=O)c2c(c1c1ccccc1)cc(c(c2)C)C)C |
| InChI | 1/C29H31N3O2/c1-18-12-19(2)14-22(13-18)17-31(5)29(34)30-27-26(23-10-8-7-9-11-23)24-15-20(3)21(4)16-25(24)28(33)32(27)6/h7-16H,17H2,1-6H3,(H,30,34)/f/h30H |
| InChI_3D | 1S/C29H31N3O2/c1-18-12-19(2)14-22(13-18)17-31(5)29(34)30-27-26(23-10-8-7-9-11-23)24-15-20(3)21(4)16-25(24)28(33)32(27)6/h7-16H,17H2,1-6H3,(H,30,34) |
| AuxInfo | 1/1/N:25,26,23,24,28,27,1,2,3,4,5,8,9,10,6,7,29,16,17,14,15,18,11,12,13,19,21,20,22,31,32,30,33,34/E:(1,2)(8,9)(10,11)(13,14)(18,19)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d4s5;d6;d7s12;s6;s7d14;d8s9;s8d10;d9s10;s11s12;s13;d19;;s14;s15;s16;s17;;;s18;s20s21s27;s21s22;s22s28s29;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s31;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;.8707,1.5185,0;10.2074,1.0852,0;9.3314,-.4126,0;8.4723,1.0948,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;10.2047,.0851,0;9.3457,1.5925,0;8.4608,.0897,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8599,-.3957,0;-.8653,-.5013,0;-.8675,1.5063,0;11.0687,-.4185,0;9.3527,2.5925,0;4.3535,1.4968,0;6.7175,-1.9005,0;7.592,-.4054,0;3.4848,1.0014,0;4.9911,-.8908,0;6.7231,-.9005,0;2.6154,2.5125,0;5.8655,.6043,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;.8707,2.0185,0;10.6419,1.3327,0;9.3301,-.9126,0;8.0415,1.3485,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;11.3205,.0135,0;10.8169,-.8504,0;11.5006,-.6703,0;8.8528,2.596,0;9.8527,2.589,0;9.3563,3.0925,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;6.2175,-1.8977,0;7.2175,-1.9033,0;6.7147,-2.4005,0;7.3444,.029,0;7.8395,-.8398,0;4.9883,-1.3908,0; |
| Duplicates | CHEMBL106609 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106609.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106609.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106609.sdf |