| CHEMBL100475_m2_p7 (494) |
| Formula | C21H27N2O |
| MW | 323.46 |
| InChIKey | WPSNHKTWSJFSIN-QSZHNWEKNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 3 |
| Number_Bonds | 53 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4 |
| logP | 3.2669 |
| PSA | 36.92 |
| MR | 104.779 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 125.76769 |
| PM7_Total_Energy_ev | -3605.71364 |
| PM7_Electronic_Energy_ev | -30501.08351 |
| PM7_Dipole_Debye | 16.36941 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.117 |
| PM7_LUMO_Energy_ev | -3.465 |
| PM7_COSMO_Area_square_ang | 363.01 |
| PM7_COSMO_Volue_cubic_ang | 420.62 |
| PM7_Electron_Affinity_ev | 3.465 |
| PM7_Ionization_Energy_ev | 11.117 |
| PM7_Energy_Gap_ev | 7.652 |
| PM7_Global_Hardness_ev | 3.826 |
| PM7_Global_Softness_ev | 0.26136957658128596 |
| PM7_Chemical_Potential_ev | -7.291 |
| PM7_Electronigativity_ev | 7.291 |
| PM7_Back_Donation_Energy_ev | -0.9565 |
| PM7_Electrophilicity_ev | 6.947030972294825 |
| OPENEYE_Name | ~{tert}-butyl-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxo-propyl]ammonium |
| SMILES | c1ccc2c(c1)CCc3ccccc3N2C(=O)CC[NH2+]C(C)(C)C |
| Canonical_SMILES | O=C(N1c2ccccc2CCc2c1cccc2)CC[NH2+]C(C)(C)C |
| InChI | 1/C21H26N2O/c1-21(2,3)22-15-14-20(24)23-18-10-6-4-8-16(18)12-13-17-9-5-7-11-19(17)23/h4-11,22H,12-15H2,1-3H3/p+1/fC21H27N2O/h22H/q+1 |
| InChI_3D | 1S/C21H26N2O/c1-21(2,3)22-15-14-20(24)23-18-10-6-4-8-16(18)12-13-17-9-5-7-11-19(17)23/h4-11,22H,12-15H2,1-3H3/p+1 |
| AuxInfo | 1/1/N:16,17,18,1,2,3,4,5,6,7,8,14,15,19,20,9,10,11,12,13,21,23,22,24/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;;;;s13;s19;s16s17s18;s11s12s13;s20s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s23;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;7.1933,-5.2464,0;5.8289,-5.6184,0;6.8213,-3.882,0;3.7205,-3.2616,0;4.5887,-3.7578,0;6.3251,-4.7502,0;2.8446,-1.0154,0;5.4569,-4.254,0;1.9885,-3.2692,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;7.4414,-4.8123,0;6.9452,-5.6805,0;7.6274,-5.4945,0;6.263,-5.8665,0;5.3948,-5.3703,0;5.5808,-6.0525,0;6.3872,-3.6339,0;7.2554,-4.1301,0;7.0694,-3.4479,0;3.4724,-3.6957,0;3.9686,-2.8275,0;4.3406,-4.1919,0;4.8368,-3.3237,0;5.705,-3.8199,0;5.2088,-4.6881,0; |
| Duplicates | CHEMBL100475_m2_p7;CHEMBL1179798_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100475_m2_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100475_m2_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100475_m2_p7.sdf |