CHEMBL100169_s0_p0_t1 (184) |
Formula | C21H25N4O3 |
MW | 381.45 |
InChIKey | VGFDXVSFHAMSIA-KMUYQHDYNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 53 |
Number_Heavy_Atoms | 28 |
Number_Rings | 4 |
Number_Bonds | 56 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.47 |
logP | 3.3521 |
PSA | 82.6 |
MR | 118.228 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 154.44974 |
PM7_Total_Energy_ev | -4537.96321 |
PM7_Electronic_Energy_ev | -36512.98075 |
PM7_Dipole_Debye | 7.47362 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.842 |
PM7_LUMO_Energy_ev | -3.835 |
PM7_COSMO_Area_square_ang | 401.94 |
PM7_COSMO_Volue_cubic_ang | 457.35 |
PM7_Electron_Affinity_ev | 3.835 |
PM7_Ionization_Energy_ev | 11.842 |
PM7_Energy_Gap_ev | 8.007 |
PM7_Global_Hardness_ev | 4.0035 |
PM7_Global_Softness_ev | 0.24978144123891594 |
PM7_Chemical_Potential_ev | -7.8385 |
PM7_Electronigativity_ev | 7.8385 |
PM7_Back_Donation_Energy_ev | -1.000875 |
PM7_Electrophilicity_ev | 7.673545928562508 |
OPENEYE_Name | 3-[(2~{R},5~{R},11~{a}~{R})-2,3,4,6,11,11~{a}-hexahydro-1~{H}-pyrazino[1,2-b]isoquinolin-2-ium-2-yl]-~{N}-(2-nitrophenyl)propanamide |
SMILES | c1ccc2c(c1)CC3C[NH+](CCN3C2)CCC(=O)Nc4ccccc4N(=O)=O |
Canonical_SMILES | O=C(Nc1ccccc1N(=O)=O)CC[N@@H+]1CCN2[C@@H](C1)Cc1c(C2)cccc1 |
InChI | 1/C21H24N4O3/c26-21(22-19-7-3-4-8-20(19)25(27)28)9-10-23-11-12-24-14-17-6-2-1-5-16(17)13-18(24)15-23/h1-8,18H,9-15H2,(H,22,26)/p+1/fC21H25N4O3/h22-23H/q+1 |
InChI_3D | 1S/C21H24N4O3/c26-21(22-19-7-3-4-8-20(19)25(27)28)9-10-23-11-12-24-14-17-6-2-1-5-16(17)13-18(24)15-23/h1-8,18H,9-15H2,(H,22,26)/p+1/t18-/m1/s1 |
AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,20,21,17,16,14,15,18,9,10,19,11,12,13,23,25,22,24,26,27,28/E:(27,28)/F:m/E:m/CRV:25.5/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s10;;s16;;s14s18;s13;s20;s15s16s19;s11s13;s12;s17s18s21;d13;d24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;s25;/rC:0,1.0056,0;;7.536,7.347,0;6.8984,8.1175,0;.8679,1.5134,0;.8679,-.4978,0;7.193,6.4077,0;5.9078,7.9468,0;1.7358,1.0056,0;1.7371,0,0;6.2024,6.237,0;5.5548,7.0057,0;6.5014,4.531,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;3.4735,1.0078,0;6.1585,3.5916,0;5.8156,2.6523,0;3.4738,-.0003,0;5.8594,5.2977,0;4.5693,6.836,0;5.2154,1.0084,0;7.4864,4.7037,0;3.9295,7.6045,0;4.2236,5.8976,0;-.4337,1.2543,0;-.4327,-.2506,0;8.0287,7.4319,0;7.072,8.5864,0;.8679,2.0134,0;.8677,-.9978,0;7.5134,6.0238,0;5.5891,8.3321,0;2.2783,1.8941,0;2.922,1.8958,0;2.9245,-.8825,0;2.2823,-.8819,0;4.663,-.8848,0;4.0206,-.8841,0;5.7082,.0869,0;5.3861,-.4698,0;4.019,1.897,0;4.6627,1.8981,0;3.9072,.759,0;6.6282,3.4202,0;5.6888,3.7631,0;6.2852,2.4808,0;5.3459,2.8237,0;5.3669,5.2113,0;5.7078,.9214,0; |
Duplicates | CHEMBL100169_s0_p0_t1;CHEMBL100169_s0_p7_t0;CHEMBL100169_s0_p7_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t1.sdf |