CompChem-Database: details for selected entry

CHEMBL100128_p7 (135)

FormulaC17H28NO
MW262.41
InChIKeyNOFGLLGUWQPVGG-KGIRZMHPNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms47
Number_Heavy_Atoms19
Number_Rings2
Number_Bonds48
Rotat_Bonds6
Unbranched_Chain3
Chiral_Centers2
ONatoms2
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors2
OpenEye_HB_Acceptors0
Lipinski_HB_Donors2
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP3.68
logP2.2004
PSA24.67
MR83.6997
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol77.38513
PM7_Total_Energy_ev-2942.2618
PM7_Electronic_Energy_ev-23285.70244
PM7_Dipole_Debye9.80675
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.598
PM7_LUMO_Energy_ev-3.556
PM7_COSMO_Area_square_ang319.8
PM7_COSMO_Volue_cubic_ang363.99
PM7_Electron_Affinity_ev3.556
PM7_Ionization_Energy_ev11.598
PM7_Energy_Gap_ev8.042
PM7_Global_Hardness_ev4.021
PM7_Global_Softness_ev0.2486943546381497
PM7_Chemical_Potential_ev-7.577
PM7_Electronigativity_ev7.577
PM7_Back_Donation_Energy_ev-1.00525
PM7_Electrophilicity_ev7.138886968415817
OPENEYE_Name[(2~{R},3~{R})-7-hydroxy-3-methyl-tetralin-2-yl]-dipropyl-ammonium
SMILESc1cc(cc2c1CC(C(C2)[NH+](CCC)CCC)C)O
Canonical_SMILESCCC[NH+]([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/p+1/fC17H28NO/h18H/q+1
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/p+1/t13-,17-/m1/s1
AuxInfo1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;4.0724,-1.6426,0;6.8912,1.6261,0;5.0984,5.4713,0;5.9515,1.9681,0;4.7563,4.5317,0;5.0118,2.3102,0;4.4142,3.592,0;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;3.9672,.0892,0;3.966,.9214,0;4.5423,-1.4719,0;4.2431,-2.1126,0;3.6024,-1.8133,0;7.0622,2.0959,0;6.7201,1.1562,0;7.361,1.455,0;4.6286,5.6424,0;5.5682,5.3003,0;5.2695,5.9412,0;5.7804,1.4983,0;6.1225,2.438,0;5.2262,4.3606,0;4.2865,4.7027,0;4.8408,1.8404,0;5.1829,2.7801,0;4.8841,3.4209,0;3.9444,3.763,0;-1.2998,1.2519,0;3.6023,2.8234,0;
DuplicatesCHEMBL100128_p7;CHEMBL2115045_p7;CHEMBL2115467_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100128_p7.sdf