CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106159_s0_p7 (6468)

Formula C₁₆H₂₂NO₃

MW 276.35

InChIKey WMYPGILKDMWISO-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 43.75618

PM7_Total_Energy_ev -3327.62574

PM7_Electronic_Energy_ev -24841.69456

PM7_Dipole_Debye 11.43028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.961

PM7_LUMO_Energy_ev -3.645

PM7_COSMO_Area_square_ang 297.87

PM7_COSMO_Volue_cubic_ang 357.22

PM7_Electron_Affinity_ev 3.645

PM7_Ionization_Energy_ev 10.961

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -7.303

PM7_Electronigativity_ev 7.303

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 7.2900231000546745

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(5-hydroxy-1-naphthyl)oxy]propyl]-isopropyl-ammonium

SMILES c1cc2c(cccc2OCC(C[NH2+]C(C)C)O)c(c1)O

Canonical_SMILES O[C@@H](COc1cccc2c1cccc2O)C[NH2+]C(C)C

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

InChI_3D 1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-4-5-13-14(16)6-3-7-15(13)19/h3-8,11-12,17-19H,9-10H2,1-2H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:11,12,1,2,4,3,5,6,13,14,15,16,7,8,9,10,17,19,18,20/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;;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;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;7.4243,4.1593,0;6.4197,5.8886,0;5.1926,4.0193,0;3.4632,3.0147,0;6.922,5.024,0;4.3279,3.517,0;6.0573,4.5216,0;.8676,-1.4978,0;3.8256,4.3817,0;2.5985,2.5124,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;7.8566,4.4104,0;6.9919,3.9081,0;7.6754,3.7269,0;5.9873,5.6375,0;6.852,6.1398,0;6.1685,6.321,0;4.9414,4.4517,0;5.4437,3.587,0;3.7144,2.5824,0;3.2121,3.4471,0;7.3543,5.2751,0;4.5791,3.0847,0;5.8061,4.954,0;1.3005,-1.7479,0;4.0744,4.8154,0;6.3084,4.0893,0;

Duplicates CHEMBL106159_s0_p7;CHEMBL1160727_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106159_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106159_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106159_s0_p7.sdf

Formula	C₁₆H₂₂NO₃
MW	276.35
InChIKey	WMYPGILKDMWISO-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	43.75618
PM7_Total_Energy_ev	-3327.62574
PM7_Electronic_Energy_ev	-24841.69456
PM7_Dipole_Debye	11.43028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.961
PM7_LUMO_Energy_ev	-3.645
PM7_COSMO_Area_square_ang	297.87
PM7_COSMO_Volue_cubic_ang	357.22
PM7_Electron_Affinity_ev	3.645
PM7_Ionization_Energy_ev	10.961
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-7.303
PM7_Electronigativity_ev	7.303
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	7.2900231000546745
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(5-hydroxy-1-naphthyl)oxy]propyl]-isopropyl-ammonium
SMILES	c1cc2c(cccc2OCC(C[NH2+]C(C)C)O)c(c1)O
Canonical_SMILES	O[C@@H](COc1cccc2c1cccc2O)C[NH2+]C(C)C
InChI	1/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-4-5-13-14(16)6-3-7-15(13)19/h3-8,11-12,17-19H,9-10H2,1-2H3/p+1/fC16H22NO3/h17H/q+1
InChI_3D	1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-4-5-13-14(16)6-3-7-15(13)19/h3-8,11-12,17-19H,9-10H2,1-2H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:11,12,1,2,4,3,5,6,13,14,15,16,7,8,9,10,17,19,18,20/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;;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;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;7.4243,4.1593,0;6.4197,5.8886,0;5.1926,4.0193,0;3.4632,3.0147,0;6.922,5.024,0;4.3279,3.517,0;6.0573,4.5216,0;.8676,-1.4978,0;3.8256,4.3817,0;2.5985,2.5124,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;7.8566,4.4104,0;6.9919,3.9081,0;7.6754,3.7269,0;5.9873,5.6375,0;6.852,6.1398,0;6.1685,6.321,0;4.9414,4.4517,0;5.4437,3.587,0;3.7144,2.5824,0;3.2121,3.4471,0;7.3543,5.2751,0;4.5791,3.0847,0;5.8061,4.954,0;1.3005,-1.7479,0;4.0744,4.8154,0;6.3084,4.0893,0;
Duplicates	CHEMBL106159_s0_p7;CHEMBL1160727_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106159_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106159_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106159_s0_p7.sdf