CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3437_s0_p0 (1258)

Formula C₁₆H₂₄N₂O₃

MW 292.38

InChIKey LWAFSWPYPHEXKX-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.228

PSA 70.59

MR 85.8772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.27326

PM7_Total_Energy_ev -3548.22734

PM7_Electronic_Energy_ev -27095.65533

PM7_Dipole_Debye 6.27762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.092

PM7_COSMO_Area_square_ang 319.38

PM7_COSMO_Volue_cubic_ang 376.15

PM7_Electron_Affinity_ev 0.092

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 2.2984594196327364

OPENEYE_Name 5-[(2~{R})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]-3,4-dihydro-1~{H}-quinolin-2-one

SMILES c1cc2c(c(c1)OCC(CNC(C)(C)C)O)CCC(=O)N2

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

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)/f/h18H

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)/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:45cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.3233,-2.5049,0;-3.9558,-3.8705,0;-2.9577,-2.1374,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;-3.4568,-3.0039,0;2.6125,1.5125,0;-2.5902,-3.503,0;4.3535,1.4968,0;-.3583,-3.3666,0;.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;-4.5728,-2.9381,0;-4.0738,-2.0716,0;-4.7566,-2.2553,0;-4.3891,-3.621,0;-3.5225,-4.12,0;-4.2054,-4.3038,0;-3.391,-1.8878,0;-2.5244,-2.3869,0;-2.7081,-1.7041,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;2.614,2.0125,0;-2.5897,-4.003,0;-.6078,-3.7999,0;

Duplicates ChEBI3437_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3437_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3437_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3437_s0_p0.sdf

Formula	C₁₆H₂₄N₂O₃
MW	292.38
InChIKey	LWAFSWPYPHEXKX-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.228
PSA	70.59
MR	85.8772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.27326
PM7_Total_Energy_ev	-3548.22734
PM7_Electronic_Energy_ev	-27095.65533
PM7_Dipole_Debye	6.27762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.092
PM7_COSMO_Area_square_ang	319.38
PM7_COSMO_Volue_cubic_ang	376.15
PM7_Electron_Affinity_ev	0.092
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	2.2984594196327364
OPENEYE_Name	5-[(2~{R})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]-3,4-dihydro-1~{H}-quinolin-2-one
SMILES	c1cc2c(c(c1)OCC(CNC(C)(C)C)O)CCC(=O)N2
Canonical_SMILES	O[C@@H](COc1cccc2c1CCC(=O)N2)CNC(C)(C)C
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)/f/h18H
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)/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:45cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.3233,-2.5049,0;-3.9558,-3.8705,0;-2.9577,-2.1374,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;-3.4568,-3.0039,0;2.6125,1.5125,0;-2.5902,-3.503,0;4.3535,1.4968,0;-.3583,-3.3666,0;.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;-4.5728,-2.9381,0;-4.0738,-2.0716,0;-4.7566,-2.2553,0;-4.3891,-3.621,0;-3.5225,-4.12,0;-4.2054,-4.3038,0;-3.391,-1.8878,0;-2.5244,-2.3869,0;-2.7081,-1.7041,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;2.614,2.0125,0;-2.5897,-4.003,0;-.6078,-3.7999,0;
Duplicates	ChEBI3437_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3437_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3437_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3437_s0_p0.sdf