CHEMBL100475_m2_p0 (493) |
Formula | C21H26N2O |
MW | 322.45 |
InChIKey | WPSNHKTWSJFSIN-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 50 |
Number_Heavy_Atoms | 24 |
Number_Rings | 3 |
Number_Bonds | 52 |
Rotat_Bonds | 5 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.34 |
logP | 4.684 |
PSA | 32.34 |
MR | 103.522 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -11.20137 |
PM7_Total_Energy_ev | -3598.33518 |
PM7_Electronic_Energy_ev | -30071.86837 |
PM7_Dipole_Debye | 3.48284 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.761 |
PM7_LUMO_Energy_ev | -0.151 |
PM7_COSMO_Area_square_ang | 361.74 |
PM7_COSMO_Volue_cubic_ang | 417.31 |
PM7_Electron_Affinity_ev | 0.151 |
PM7_Ionization_Energy_ev | 8.761 |
PM7_Energy_Gap_ev | 8.61 |
PM7_Global_Hardness_ev | 4.305 |
PM7_Global_Softness_ev | 0.23228803716608595 |
PM7_Chemical_Potential_ev | -4.456 |
PM7_Electronigativity_ev | 4.456 |
PM7_Back_Donation_Energy_ev | -1.07625 |
PM7_Electrophilicity_ev | 2.306148199767712 |
OPENEYE_Name | 3-(~{tert}-butylamino)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one |
SMILES | c1ccc2c(c1)CCc3ccccc3N2C(=O)CCNC(C)(C)C |
Canonical_SMILES | O=C(N1c2ccccc2CCc2c1cccc2)CCNC(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 |
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 |
AuxInfo | 1/0/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)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.4657,-6.254,0;6.4613,-5.2496,0;4.4613,-5.2583,0;3.7205,-3.2616,0;4.5887,-3.7578,0;5.4613,-5.254,0;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;4.9657,-6.2561,0;5.9657,-6.2518,0;5.4679,-6.7539,0;6.4635,-5.7496,0;6.4591,-4.7496,0;6.9613,-5.2474,0;4.4591,-4.7584,0;4.4635,-5.7583,0;3.9613,-5.2605,0;3.4724,-3.6957,0;3.9686,-2.8275,0;4.3406,-4.1919,0;4.8368,-3.3237,0;5.8888,-4.0021,0; |
Duplicates | CHEMBL100475_m2_p0;CHEMBL1179798_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100475_m2_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100475_m2_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100475_m2_p0.sdf |