CompChem-Database: details for selected entry

CHEMBL100169_s0_p0_t0 (183)

FormulaC21H24N4O3
MW380.45
InChIKeyVGFDXVSFHAMSIA-QWOVJGMINA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms53
Number_Heavy_Atoms28
Number_Rings4
Number_Bonds56
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers1
ONatoms7
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP0.86
logP3.0293
PSA85.24
MR115.685
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol12.73445
PM7_Total_Energy_ev-4530.7998
PM7_Electronic_Energy_ev-35836.88978
PM7_Dipole_Debye1.80738
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.812
PM7_LUMO_Energy_ev-1.478
PM7_COSMO_Area_square_ang400.17
PM7_COSMO_Volue_cubic_ang452.67
PM7_Electron_Affinity_ev1.478
PM7_Ionization_Energy_ev8.812
PM7_Energy_Gap_ev7.334
PM7_Global_Hardness_ev3.667
PM7_Global_Softness_ev0.2727024815925825
PM7_Chemical_Potential_ev-5.145
PM7_Electronigativity_ev5.145
PM7_Back_Donation_Energy_ev-0.91675
PM7_Electrophilicity_ev3.6093571038996455
OPENEYE_Name3-[(2~{R},5~{R},11~{a}~{R})-1,3,4,6,11,11~{a}-hexahydropyrazino[1,2-b]isoquinolin-2-yl]-~{N}-(2-nitrophenyl)propanamide
SMILESc1ccc2c(c1)CC3CN(CCN3C2)CCC(=O)Nc4ccccc4[N+](=O)[O-]
Canonical_SMILESO=C(Nc1ccccc1[N](=O)O)CCN1CCN2[C@@H](C1)Cc1c(C2)cccc1
InChI1/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)/f/h22H
InChI_3D1S/C21H25N4O3/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)(H,27,28)/t18-/m1/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,20,21,17,16,14,15,18,9,10,19,11,12,13,24,23,22,25,27,26,28/E:(27,28)/F:m/E:m/CRV:25.5/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s10;;s16;;s14s18;s13;s20;s15s16s19;s17s18s21;s11s13;s12;s25;d13;d25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;/rC:0,1.0056,0;;10.4165,3.9999,0;10.423,4.9999,0;.8679,1.5134,0;.8679,-.4978,0;9.5501,3.5005,0;9.5543,5.5056,0;1.7358,1.0056,0;1.7371,0,0;8.6814,4.0062,0;8.6791,5.0113,0;7.8144,2.5067,0;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;6.9481,2.0073,0;6.0817,1.5078,0;3.4738,-.0003,0;5.2154,1.0084,0;7.8151,3.5067,0;7.8149,5.5144,0;7.8185,6.5144,0;8.6801,2.0062,0;6.9471,5.0175,0;-.4337,1.2543,0;-.4327,-.2506,0;10.8486,3.7483,0;10.8573,5.2477,0;.8679,2.0134,0;.8677,-.9978,0;9.5491,3.0005,0;9.5576,6.0056,0;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;7.1978,1.5741,0;6.6984,2.4405,0;6.3315,1.0747,0;5.832,1.941,0;7.3822,3.757,0;
DuplicatesCHEMBL100169_s0_p0_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100169_s0_p0_t0.sdf