CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109590_p7 (10314)

Formula C₁₆H₂₆N₃O

MW 276.4

InChIKey ULYWALYZVLTRBG-BPNWYFQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.8229

PSA 71.73

MR 87.94

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.60611

PM7_Total_Energy_ev -3165.33795

PM7_Electronic_Energy_ev -24635.16167

PM7_Dipole_Debye 13.80265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.648

PM7_LUMO_Energy_ev -3.195

PM7_COSMO_Area_square_ang 320.68

PM7_COSMO_Volue_cubic_ang 368.52

PM7_Electron_Affinity_ev 3.195

PM7_Ionization_Energy_ev 10.648

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -6.9215

PM7_Electronigativity_ev 6.9215

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 6.4279031598014225

OPENEYE_Name 4-amino-~{N}-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzamide

SMILES c1cc(ccc1C(=O)NC2CC([NH2+]C(C2)(C)C)(C)C)N

Canonical_SMILES O=C(c1ccc(cc1)N)NC1CC(C)(C)[NH2+]C(C1)(C)C

InChI 1/C16H25N3O/c1-15(2)9-13(10-16(3,4)19-15)18-14(20)11-5-7-12(17)8-6-11/h5-8,13,19H,9-10,17H2,1-4H3,(H,18,20)/p+1/fC16H26N3O/h18-19H/q+1

InChI_3D 1S/C16H25N3O/c1-15(2)9-13(10-16(3,4)19-15)18-14(20)11-5-7-12(17)8-6-11/h5-8,13,19H,9-10,17H2,1-4H3,(H,18,20)/p+1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,8,9,5,6,10,7,11,12,18,19,17,20/E:(1,2,3,4)(5,6)(7,8)(9,10)(15,16)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;s8;s9;s11;s11;s12;s12;s11s12;s6;s7s10;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;s17;/rC:1.077,-3.9861,0;2.4072,-2.8721,0;1.7224,-4.7567,0;3.0526,-3.6428,0;1.4227,-3.0477,0;2.7135,-4.589,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;3.3555,-5.3557,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.5844,-4.0717,0;2.578,-2.4022,0;1.5496,-5.2259,0;3.5448,-3.555,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-.3221,2.3928,0;3.184,-5.8253,0;3.848,-5.2693,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL109590_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109590_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109590_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109590_p7.sdf

Formula	C₁₆H₂₆N₃O
MW	276.4
InChIKey	ULYWALYZVLTRBG-BPNWYFQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.8229
PSA	71.73
MR	87.94
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.60611
PM7_Total_Energy_ev	-3165.33795
PM7_Electronic_Energy_ev	-24635.16167
PM7_Dipole_Debye	13.80265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.648
PM7_LUMO_Energy_ev	-3.195
PM7_COSMO_Area_square_ang	320.68
PM7_COSMO_Volue_cubic_ang	368.52
PM7_Electron_Affinity_ev	3.195
PM7_Ionization_Energy_ev	10.648
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-6.9215
PM7_Electronigativity_ev	6.9215
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	6.4279031598014225
OPENEYE_Name	4-amino-~{N}-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzamide
SMILES	c1cc(ccc1C(=O)NC2CC([NH2+]C(C2)(C)C)(C)C)N
Canonical_SMILES	O=C(c1ccc(cc1)N)NC1CC(C)(C)[NH2+]C(C1)(C)C
InChI	1/C16H25N3O/c1-15(2)9-13(10-16(3,4)19-15)18-14(20)11-5-7-12(17)8-6-11/h5-8,13,19H,9-10,17H2,1-4H3,(H,18,20)/p+1/fC16H26N3O/h18-19H/q+1
InChI_3D	1S/C16H25N3O/c1-15(2)9-13(10-16(3,4)19-15)18-14(20)11-5-7-12(17)8-6-11/h5-8,13,19H,9-10,17H2,1-4H3,(H,18,20)/p+1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,8,9,5,6,10,7,11,12,18,19,17,20/E:(1,2,3,4)(5,6)(7,8)(9,10)(15,16)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;s8;s9;s11;s11;s12;s12;s11s12;s6;s7s10;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;s17;/rC:1.077,-3.9861,0;2.4072,-2.8721,0;1.7224,-4.7567,0;3.0526,-3.6428,0;1.4227,-3.0477,0;2.7135,-4.589,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;3.3555,-5.3557,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.5844,-4.0717,0;2.578,-2.4022,0;1.5496,-5.2259,0;3.5448,-3.555,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-.3221,2.3928,0;3.184,-5.8253,0;3.848,-5.2693,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL109590_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109590_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109590_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109590_p7.sdf