CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3437_s0_p7 (1259)

Formula C₁₆H₂₅N₂O₃

MW 293.39

InChIKey LWAFSWPYPHEXKX-AJHIGLAVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 0.8109

PSA 75.17

MR 87.1349

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.15881

PM7_Total_Energy_ev -3555.49256

PM7_Electronic_Energy_ev -27577.20702

PM7_Dipole_Debye 15.02476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.486

PM7_LUMO_Energy_ev -3.627

PM7_COSMO_Area_square_ang 317.38

PM7_COSMO_Volue_cubic_ang 374.68

PM7_Electron_Affinity_ev 3.627

PM7_Ionization_Energy_ev 11.486

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -7.5565

PM7_Electronigativity_ev 7.5565

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 7.265643497900497

OPENEYE_Name ~{tert}-butyl-[(2~{R})-2-hydroxy-3-[(2-oxo-3,4-dihydro-1~{H}-quinolin-5-yl)oxy]propyl]ammonium

SMILES c1cc2c(c(c1)OCC(C[NH2+]C(C)(C)C)O)CCC(=O)N2

Canonical_SMILES O[C@H](C[NH2+]C(C)(C)C)COc1cccc2c1CCC(=O)N2

InChI 1/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1/fC16H25N2O3/h17-18H/q+1

InChI_3D 1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1/t11-/m1/s1

AuxInfo 1/1/N:10,11,12,1,2,3,8,9,13,14,15,4,5,6,7,16,18,17,20,19,21/E:(1,2,3)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;s7s8;;;;;;s13s14;s10s11s12;s5s7;s13s16;d7;s15;s6s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;s20;s18;/rC:0,1.0089,0;.8707,1.5185,0;;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.8629,.9608,0;-3.2275,-.4056,0;-1.4965,.5962,0;-1.3601,-1.6357,0;.0063,-2.0002,0;-.8592,-2.5012,0;-2.362,.0953,0;2.6125,1.5125,0;-1.8611,-.7702,0;4.3535,1.4968,0;-1.7247,-3.0021,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-3.2957,.7103,0;-2.4302,1.2113,0;-3.1134,1.3936,0;-3.4779,.0271,0;-2.977,-.8384,0;-3.6602,-.6561,0;-1.246,.1635,0;-1.747,1.029,0;-1.0638,.8467,0;-1.7929,-1.8861,0;-.9274,-1.3852,0;.2567,-2.433,0;-.2442,-1.5675,0;-.6087,-2.9339,0;2.614,2.0125,0;-2.2938,-1.0206,0;-1.7242,-3.5021,0;-1.4283,-.5197,0;

Duplicates ChEBI3437_s0_p7;ChEBI3438_m1_s0;ChEBI61202_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3437_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3437_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3437_s0_p7.sdf

Formula	C₁₆H₂₅N₂O₃
MW	293.39
InChIKey	LWAFSWPYPHEXKX-AJHIGLAVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	0.8109
PSA	75.17
MR	87.1349
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.15881
PM7_Total_Energy_ev	-3555.49256
PM7_Electronic_Energy_ev	-27577.20702
PM7_Dipole_Debye	15.02476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.486
PM7_LUMO_Energy_ev	-3.627
PM7_COSMO_Area_square_ang	317.38
PM7_COSMO_Volue_cubic_ang	374.68
PM7_Electron_Affinity_ev	3.627
PM7_Ionization_Energy_ev	11.486
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-7.5565
PM7_Electronigativity_ev	7.5565
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	7.265643497900497
OPENEYE_Name	~{tert}-butyl-[(2~{R})-2-hydroxy-3-[(2-oxo-3,4-dihydro-1~{H}-quinolin-5-yl)oxy]propyl]ammonium
SMILES	c1cc2c(c(c1)OCC(C[NH2+]C(C)(C)C)O)CCC(=O)N2
Canonical_SMILES	O[C@H](C[NH2+]C(C)(C)C)COc1cccc2c1CCC(=O)N2
InChI	1/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1/fC16H25N2O3/h17-18H/q+1
InChI_3D	1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1/t11-/m1/s1
AuxInfo	1/1/N:10,11,12,1,2,3,8,9,13,14,15,4,5,6,7,16,18,17,20,19,21/E:(1,2,3)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;s7s8;;;;;;s13s14;s10s11s12;s5s7;s13s16;d7;s15;s6s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;s20;s18;/rC:0,1.0089,0;.8707,1.5185,0;;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.8629,.9608,0;-3.2275,-.4056,0;-1.4965,.5962,0;-1.3601,-1.6357,0;.0063,-2.0002,0;-.8592,-2.5012,0;-2.362,.0953,0;2.6125,1.5125,0;-1.8611,-.7702,0;4.3535,1.4968,0;-1.7247,-3.0021,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-3.2957,.7103,0;-2.4302,1.2113,0;-3.1134,1.3936,0;-3.4779,.0271,0;-2.977,-.8384,0;-3.6602,-.6561,0;-1.246,.1635,0;-1.747,1.029,0;-1.0638,.8467,0;-1.7929,-1.8861,0;-.9274,-1.3852,0;.2567,-2.433,0;-.2442,-1.5675,0;-.6087,-2.9339,0;2.614,2.0125,0;-2.2938,-1.0206,0;-1.7242,-3.5021,0;-1.4283,-.5197,0;
Duplicates	ChEBI3437_s0_p7;ChEBI3438_m1_s0;ChEBI61202_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3437_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3437_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3437_s0_p7.sdf