CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104734_s0_p7 (4924)

Formula C₁₆H₂₂NO₃

MW 276.35

InChIKey LMAJNTFMXMHOBQ-KCIGFBQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.2569

PSA 66.3

MR 81.7192

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.84569

PM7_Total_Energy_ev -3327.67034

PM7_Electronic_Energy_ev -24754.31503

PM7_Dipole_Debye 11.55998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.221

PM7_LUMO_Energy_ev -3.693

PM7_COSMO_Area_square_ang 301.74

PM7_COSMO_Volue_cubic_ang 352.94

PM7_Electron_Affinity_ev 3.693

PM7_Ionization_Energy_ev 11.221

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -7.457

PM7_Electronigativity_ev 7.457

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 7.386669633368757

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(6-hydroxy-1-naphthyl)oxy]propyl]-isopropyl-ammonium

SMILES c1cc2cc(ccc2c(c1)OCC(C[NH2+]C(C)C)O)O

Canonical_SMILES O[C@@H](COc1cccc2c1ccc(c2)O)C[NH2+]C(C)C

InChI 1/C16H21NO3/c1-11(2)17-9-14(19)10-20-16-5-3-4-12-8-13(18)6-7-15(12)16/h3-8,11,14,17-19H,9-10H2,1-2H3/p+1/fC16H22NO3/h17H/q+1

InChI_3D 1S/C16H21NO3/c1-11(2)17-9-14(19)10-20-16-5-3-4-12-8-13(18)6-7-15(12)16/h3-8,11,14,17-19H,9-10H2,1-2H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:11,12,1,2,4,5,3,6,13,14,15,7,9,16,8,10,17,18,19,20/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;s5d6;d4s8;;;;;s11s12;s13s14;s13s15;s9;s16;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s17;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;.8679,-.4978,0;-2.9636,-4.8626,0;-3.9631,-3.1302,0;-1.731,-2.997,0;.0014,-1.9975,0;-3.4634,-3.9964,0;-.8648,-2.4972,0;-2.5972,-3.4967,0;4.3394,1.5081,0;-.3651,-3.3634,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;-3.3967,-5.1124,0;-2.5305,-4.6127,0;-2.7138,-5.2957,0;-3.53,-2.8804,0;-4.3962,-3.3801,0;-4.2129,-2.6971,0;-1.9808,-2.5639,0;-1.4811,-3.4301,0;.2512,-2.4306,0;-.2485,-1.5644,0;-3.8965,-4.2463,0;-1.1147,-2.0641,0;-2.847,-3.0636,0;4.3393,2.0081,0;-.6152,-3.7964,0;-2.3473,-3.9298,0;

Duplicates CHEMBL104734_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104734_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104734_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104734_s0_p7.sdf

Formula	C₁₆H₂₂NO₃
MW	276.35
InChIKey	LMAJNTFMXMHOBQ-KCIGFBQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.2569
PSA	66.3
MR	81.7192
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.84569
PM7_Total_Energy_ev	-3327.67034
PM7_Electronic_Energy_ev	-24754.31503
PM7_Dipole_Debye	11.55998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.221
PM7_LUMO_Energy_ev	-3.693
PM7_COSMO_Area_square_ang	301.74
PM7_COSMO_Volue_cubic_ang	352.94
PM7_Electron_Affinity_ev	3.693
PM7_Ionization_Energy_ev	11.221
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-7.457
PM7_Electronigativity_ev	7.457
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	7.386669633368757
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(6-hydroxy-1-naphthyl)oxy]propyl]-isopropyl-ammonium
SMILES	c1cc2cc(ccc2c(c1)OCC(C[NH2+]C(C)C)O)O
Canonical_SMILES	O[C@@H](COc1cccc2c1ccc(c2)O)C[NH2+]C(C)C
InChI	1/C16H21NO3/c1-11(2)17-9-14(19)10-20-16-5-3-4-12-8-13(18)6-7-15(12)16/h3-8,11,14,17-19H,9-10H2,1-2H3/p+1/fC16H22NO3/h17H/q+1
InChI_3D	1S/C16H21NO3/c1-11(2)17-9-14(19)10-20-16-5-3-4-12-8-13(18)6-7-15(12)16/h3-8,11,14,17-19H,9-10H2,1-2H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:11,12,1,2,4,5,3,6,13,14,15,7,9,16,8,10,17,18,19,20/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;s5d6;d4s8;;;;;s11s12;s13s14;s13s15;s9;s16;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s17;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;.8679,-.4978,0;-2.9636,-4.8626,0;-3.9631,-3.1302,0;-1.731,-2.997,0;.0014,-1.9975,0;-3.4634,-3.9964,0;-.8648,-2.4972,0;-2.5972,-3.4967,0;4.3394,1.5081,0;-.3651,-3.3634,0;.8676,-1.4978,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;-3.3967,-5.1124,0;-2.5305,-4.6127,0;-2.7138,-5.2957,0;-3.53,-2.8804,0;-4.3962,-3.3801,0;-4.2129,-2.6971,0;-1.9808,-2.5639,0;-1.4811,-3.4301,0;.2512,-2.4306,0;-.2485,-1.5644,0;-3.8965,-4.2463,0;-1.1147,-2.0641,0;-2.847,-3.0636,0;4.3393,2.0081,0;-.6152,-3.7964,0;-2.3473,-3.9298,0;
Duplicates	CHEMBL104734_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104734_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104734_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104734_s0_p7.sdf