CompChem-Database: details for selected entry

CHEMBL100128_p0 (134)

FormulaC17H27NO
MW261.41
InChIKeyNOFGLLGUWQPVGG-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms46
Number_Heavy_Atoms19
Number_Rings2
Number_Bonds47
Rotat_Bonds6
Unbranched_Chain3
Chiral_Centers2
ONatoms2
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP3.68
logP3.6175
PSA23.47
MR82.442
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-58.13761
PM7_Total_Energy_ev-2934.82041
PM7_Electronic_Energy_ev-22910.22879
PM7_Dipole_Debye2.19387
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.583
PM7_LUMO_Energy_ev0.153
PM7_COSMO_Area_square_ang317.5
PM7_COSMO_Volue_cubic_ang360.54
PM7_Electron_Affinity_ev-0.153
PM7_Ionization_Energy_ev8.583
PM7_Energy_Gap_ev8.736
PM7_Global_Hardness_ev4.368
PM7_Global_Softness_ev0.22893772893772893
PM7_Chemical_Potential_ev-4.215
PM7_Electronigativity_ev4.215
PM7_Back_Donation_Energy_ev-1.092
PM7_Electrophilicity_ev2.033679601648352
OPENEYE_Name(2~{R},3~{R})-3-(dipropylamino)-2-methyl-tetralin-6-ol
SMILESc1cc(cc2c1CC(C(C2)N(CCC)CCC)C)O
Canonical_SMILESCCCN([C@@H]1Cc2cc(O)ccc2C[C@H]1C)CCC
InChI1/C17H27NO/c1-4-8-18(9-5-2)17-12-15-11-16(19)7-6-14(15)10-13(17)3/h6-7,11,13,17,19H,4-5,8-10,12H2,1-3H3
InChI_3D1S/C17H27NO/c1-4-8-18(9-5-2)17-12-15-11-16(19)7-6-14(15)10-13(17)3/h6-7,11,13,17,19H,4-5,8-10,12H2,1-3H3/t13-,17-/m1/s1
AuxInfo1/0/N:12,13,11,14,15,1,2,16,17,7,3,8,9,4,5,6,10,18,19/E:(1,2)(4,5)(8,9)/rA:46cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;s9;;;s12;s13;s14;s15;s10s16s17;s6;s1;s2;s3;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.1981,.3067,0;2.144,4.9506,0;7.0266,3.1731,0;2.7867,4.1845,0;6.0418,2.9995,0;3.4294,3.4184,0;5.057,2.8259,0;4.0722,2.6523,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.6455,-.4677,0;3.966,.9214,0;5.1111,.7991,0;5.2851,-.1857,0;5.6905,.3937,0;1.7609,4.6292,0;2.527,5.272,0;1.8226,5.3336,0;6.9398,3.6655,0;7.1134,2.6806,0;7.519,3.2598,0;3.1697,4.5059,0;2.4036,3.8631,0;6.1286,2.5071,0;5.955,3.4919,0;3.8125,3.7398,0;3.0464,3.097,0;5.1438,2.3335,0;4.9702,3.3183,0;-1.2998,1.2519,0;
DuplicatesCHEMBL100128_p0;CHEMBL2115045_p0;CHEMBL2115467_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p0.sdf