CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01366_p0 (1553)

Formula C₁₆H₂₂N₂O₃

MW 290.36

InChIKey FKNXQNWAXFXVNW-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.4346

PSA 85.35

MR 84.3632

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.55707

PM7_Total_Energy_ev -3520.91173

PM7_Electronic_Energy_ev -26877.1101

PM7_Dipole_Debye 6.92851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 303.64

PM7_COSMO_Volue_cubic_ang 365.01

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 2.8245336652887385

OPENEYE_Name 8-hydroxy-5-[(1~{S},2~{R})-1-hydroxy-2-(isopropylamino)butyl]-1~{H}-quinolin-2-one

SMILES c1cc(c2c(c1C(C(CC)NC(C)C)O)ccc(=O)[nH]2)O

Canonical_SMILES CC[C@H]([C@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)NC(C)C

InChI 1/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/f/h18H

InChI_3D 1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1

AuxInfo 1/1/N:10,11,12,13,1,7,2,8,15,3,4,16,6,9,5,14,18,17,20,19,21/E:(2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s3;d7;s8;;;;s10;s4;s11s12;s13s14;s5s9;s15s16;d9;s6;s14;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;0,1.0089,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.1264,-3.2514,0;2.6078,-5.2474,0;1.2422,-5.6149,0;-.1264,-3.2504,0;.8726,-2.2493,0;1.7413,-4.7484,0;.8736,-3.2493,0;2.6125,1.5125,0;.8747,-4.2493,0;4.3535,1.4968,0;.8707,2.5185,0;1.8726,-2.2482,0;-.4326,-.2506,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;-1.1258,-3.7514,0;-1.1269,-2.7514,0;-1.6264,-3.252,0;2.3583,-5.6807,0;2.8574,-4.8142,0;3.0411,-5.497,0;.8089,-5.3654,0;1.6755,-5.8645,0;.9927,-6.0482,0;-.1269,-2.7504,0;-.1258,-3.7504,0;.3726,-2.2498,0;1.9908,-4.3151,0;1.3736,-3.2488,0;2.614,2.0125,0;.442,-4.4998,0;.4377,2.7685,0;2.123,-2.681,0;

Duplicates DB01366_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01366_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01366_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01366_p0.sdf

Formula	C₁₆H₂₂N₂O₃
MW	290.36
InChIKey	FKNXQNWAXFXVNW-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.4346
PSA	85.35
MR	84.3632
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.55707
PM7_Total_Energy_ev	-3520.91173
PM7_Electronic_Energy_ev	-26877.1101
PM7_Dipole_Debye	6.92851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	303.64
PM7_COSMO_Volue_cubic_ang	365.01
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	2.8245336652887385
OPENEYE_Name	8-hydroxy-5-[(1~{S},2~{R})-1-hydroxy-2-(isopropylamino)butyl]-1~{H}-quinolin-2-one
SMILES	c1cc(c2c(c1C(C(CC)NC(C)C)O)ccc(=O)[nH]2)O
Canonical_SMILES	CC[C@H]([C@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)NC(C)C
InChI	1/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/f/h18H
InChI_3D	1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1
AuxInfo	1/1/N:10,11,12,13,1,7,2,8,15,3,4,16,6,9,5,14,18,17,20,19,21/E:(2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s3;d7;s8;;;;s10;s4;s11s12;s13s14;s5s9;s15s16;d9;s6;s14;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s20;s21;/rC:;0,1.0089,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.1264,-3.2514,0;2.6078,-5.2474,0;1.2422,-5.6149,0;-.1264,-3.2504,0;.8726,-2.2493,0;1.7413,-4.7484,0;.8736,-3.2493,0;2.6125,1.5125,0;.8747,-4.2493,0;4.3535,1.4968,0;.8707,2.5185,0;1.8726,-2.2482,0;-.4326,-.2506,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;-1.1258,-3.7514,0;-1.1269,-2.7514,0;-1.6264,-3.252,0;2.3583,-5.6807,0;2.8574,-4.8142,0;3.0411,-5.497,0;.8089,-5.3654,0;1.6755,-5.8645,0;.9927,-6.0482,0;-.1269,-2.7504,0;-.1258,-3.7504,0;.3726,-2.2498,0;1.9908,-4.3151,0;1.3736,-3.2488,0;2.614,2.0125,0;.442,-4.4998,0;.4377,2.7685,0;2.123,-2.681,0;
Duplicates	DB01366_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01366_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01366_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01366_p0.sdf