CompChem-Database: details for selected entry

ChEBI2826_p0 (859)

FormulaC19H23NO3
MW313.4
InChIKeyZBKFZIUKXTWQTP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms46
Number_Heavy_Atoms23
Number_Rings3
Number_Bonds48
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers1
ONatoms4
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP2.78
logP3.119
PSA41.93
MR94.986
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-70.41343
PM7_Total_Energy_ev-3715.1343
PM7_Electronic_Energy_ev-29611.60895
PM7_Dipole_Debye2.80947
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.372
PM7_LUMO_Energy_ev0.226
PM7_COSMO_Area_square_ang327.95
PM7_COSMO_Volue_cubic_ang394.7
PM7_Electron_Affinity_ev-0.226
PM7_Ionization_Energy_ev8.372
PM7_Energy_Gap_ev8.598
PM7_Global_Hardness_ev4.299
PM7_Global_Softness_ev0.23261223540358222
PM7_Chemical_Potential_ev-4.073
PM7_Electronigativity_ev4.073
PM7_Back_Donation_Energy_ev-1.07475
PM7_Electrophilicity_ev1.9294404512677368
OPENEYE_Name4-[[(1~{R},2~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]phenol
SMILESc1cc(ccc1CC2c3cc(c(cc3CCN2C)OC)OC)O
Canonical_SMILESCOc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)O)C
InChI1/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3
InChI_3D1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1
AuxInfo1/0/N:16,17,18,1,2,3,4,13,14,19,5,6,9,7,10,8,15,11,12,20,21,22,23/E:(4,5)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s13;s8;;;;s9s15;s14s15s16;s10;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:-.1361,3.4474,0;1.1949,4.5603,0;-.7809,4.2186,0;.5501,5.3315,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.441,5.1645,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8638,-1.5013,0;-2.3827,1.3768,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0825,5.9317,0;-.8653,-.5013,0;-1.5181,1.8794,0;-.3073,2.9776,0;1.6876,4.6456,0;-1.2732,4.1312,0;.7234,5.8005,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.575,5.8457,0;
DuplicatesChEBI2826_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2826_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2826_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2826_p0.sdf