CompChem-Database: details for selected entry

CHEMBL100429_p0 (451)

FormulaC19H29NO2
MW303.44
InChIKeyQPWYZQIIZHEABR-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms51
Number_Heavy_Atoms22
Number_Rings3
Number_Bonds53
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers3
ONatoms3
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP3.18
logP3.2793
PSA32.7
MR94.565
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-84.23442
PM7_Total_Energy_ev-3502.17674
PM7_Electronic_Energy_ev-30081.61403
PM7_Dipole_Debye1.71725
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.353
PM7_LUMO_Energy_ev0.234
PM7_COSMO_Area_square_ang324.82
PM7_COSMO_Volue_cubic_ang403.44
PM7_Electron_Affinity_ev-0.234
PM7_Ionization_Energy_ev8.353
PM7_Energy_Gap_ev8.587
PM7_Global_Hardness_ev4.2935
PM7_Global_Softness_ev0.232910213112845
PM7_Chemical_Potential_ev-4.0595
PM7_Electronigativity_ev4.0595
PM7_Back_Donation_Energy_ev-1.073375
PM7_Electrophilicity_ev1.9191266158146034
OPENEYE_Name(1~{S},9~{R},10~{R})-10-[(2~{S})-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-5-ol
SMILESc1cc(cc2c1C3(CCN(C(C2)C3(C)C)CC(C)OC)C)O
Canonical_SMILESCO[C@H](CN1CC[C@@]2(C([C@H]1Cc1c2ccc(c1)O)(C)C)C)C
InChI1/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3
InChI_3D1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17+,19-/m0/s1
AuxInfo1/0/N:16,14,15,13,17,2,1,8,9,3,7,18,19,5,6,4,10,12,11,20,21,22/E:(2,3)/rA:51cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;;s8;s7;s4s8;s10s11;s11;s12;s12;;;;s16s18;s9s10s18;s6;s17s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;/rC:1.5455,-.8888,0;.5157,-.889,0;.514,.889,0;2.0517,.0022,0;1.536,.8911,0;;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.0619,1.7728,0;3.0724,.0093,0;3.5672,.8861,0;3.0698,-1.7407,0;4.9083,2.0103,0;4.913,-.2325,0;5.9592,5.0039,0;3.7277,5.1461,0;4.9529,3.2755,0;5.456,4.1397,0;4.0723,1.7632,0;-1,-.0007,0;4.5919,4.6429,0;1.797,-1.3209,0;.2662,-1.3223,0;.2637,1.3218,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.0643,2.2728,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.2295,1.6272,0;4.5871,2.3935,0;5.2915,2.3315,0;5.2326,.152,0;4.5934,-.617,0;5.2975,-.5521,0;6.3913,4.7523,0;5.5271,5.2555,0;6.2108,5.436,0;3.9793,5.5782,0;3.4761,4.714,0;3.2956,5.3977,0;5.385,3.0239,0;4.5208,3.5271,0;5.8881,3.8881,0;-1.2497,-.4339,0;
DuplicatesCHEMBL100429_p0;CHEMBL100656_p0;CHEMBL320206_p0;CHEMBL333992_s0_p0;CHEMBL431236_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100429_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100429_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100429_p0.sdf