CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05039_p0 (5326)

Formula C₂₄H₂₈N₂O₃

MW 392.5

InChIKey QZZUEBNBZAPZLX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 2.5

logP 3.5398

PSA 85.35

MR 116.827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.1696

PM7_Total_Energy_ev -4584.70199

PM7_Electronic_Energy_ev -38066.84515

PM7_Dipole_Debye 5.34054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 425.72

PM7_COSMO_Volue_cubic_ang 486.43

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 3.25190393069563

OPENEYE_Name 5-[(1~{R})-2-[(5,6-diethylindan-2-yl)amino]-1-hydroxy-ethyl]-8-hydroxy-1~{H}-quinolin-2-one

SMILES c1cc(c2c(c1C(CNC3Cc4cc(c(cc4C3)CC)CC)O)ccc(=O)[nH]2)O

Canonical_SMILES CCc1cc2CC(Cc2cc1CC)NC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O

InChI 1/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1

AuxInfo 1/1/N:19,20,21,22,1,13,2,14,3,4,16,17,23,9,10,6,7,18,8,5,12,24,15,11,26,25,28,29,27/E:(1,2)(3,4)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s3;s4d9;s5;s2d11;s5;d13;s14;s6;s7;s16s17;;;s9s19;s10s20;;s8s23;s11s15;s18s23;d15;s12;s24;s1;s2;s3;s4;s13;s14;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;/rC:;0,1.0089,0;4.5433,-2.8781,0;4.9638,-4.8453,0;1.7371,0,0;3.8007,-3.5562,0;4.0112,-4.5411,0;.8707,-.4993,0;5.4983,-3.1933,0;5.7086,-4.1769,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.799,-3.4523,0;3.1396,-5.0457,0;2.3904,-4.3727,0;6.987,-1.8577,0;7.6105,-4.7954,0;6.2426,-2.5255,0;6.6596,-4.4862,0;.8728,-2.4993,0;.8718,-1.4993,0;2.6125,1.5125,0;.8739,-3.4993,0;4.3535,1.4968,0;.8707,2.5185,0;-.1282,-1.5004,0;-.4326,-.2506,0;-.4338,1.2576,0;4.4388,-2.3892,0;5.0686,-5.3342,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.9024,-2.9631,0;2.3233,-3.2984,0;2.7685,-5.3807,0;3.434,-5.4499,0;2.0969,-4.7775,0;6.6531,-1.4855,0;7.3209,-2.2299,0;7.3591,-1.5238,0;7.7652,-4.32,0;7.4559,-5.2709,0;8.086,-4.9501,0;5.9087,-2.1534,0;6.5766,-2.8977,0;6.8142,-4.0107,0;6.5049,-4.9617,0;.3728,-2.4998,0;1.3728,-2.4988,0;1.3718,-1.4988,0;2.614,2.0125,0;.4412,-3.7498,0;.4377,2.7685,0;-.3778,-1.9336,0;

Duplicates DB05039_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05039_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05039_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05039_p0.sdf

Formula	C₂₄H₂₈N₂O₃
MW	392.5
InChIKey	QZZUEBNBZAPZLX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	2.5
logP	3.5398
PSA	85.35
MR	116.827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.1696
PM7_Total_Energy_ev	-4584.70199
PM7_Electronic_Energy_ev	-38066.84515
PM7_Dipole_Debye	5.34054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	425.72
PM7_COSMO_Volue_cubic_ang	486.43
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	3.25190393069563
OPENEYE_Name	5-[(1~{R})-2-[(5,6-diethylindan-2-yl)amino]-1-hydroxy-ethyl]-8-hydroxy-1~{H}-quinolin-2-one
SMILES	c1cc(c2c(c1C(CNC3Cc4cc(c(cc4C3)CC)CC)O)ccc(=O)[nH]2)O
Canonical_SMILES	CCc1cc2CC(Cc2cc1CC)NC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O
InChI	1/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
AuxInfo	1/1/N:19,20,21,22,1,13,2,14,3,4,16,17,23,9,10,6,7,18,8,5,12,24,15,11,26,25,28,29,27/E:(1,2)(3,4)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s3;s4d9;s5;s2d11;s5;d13;s14;s6;s7;s16s17;;;s9s19;s10s20;;s8s23;s11s15;s18s23;d15;s12;s24;s1;s2;s3;s4;s13;s14;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;/rC:;0,1.0089,0;4.5433,-2.8781,0;4.9638,-4.8453,0;1.7371,0,0;3.8007,-3.5562,0;4.0112,-4.5411,0;.8707,-.4993,0;5.4983,-3.1933,0;5.7086,-4.1769,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.799,-3.4523,0;3.1396,-5.0457,0;2.3904,-4.3727,0;6.987,-1.8577,0;7.6105,-4.7954,0;6.2426,-2.5255,0;6.6596,-4.4862,0;.8728,-2.4993,0;.8718,-1.4993,0;2.6125,1.5125,0;.8739,-3.4993,0;4.3535,1.4968,0;.8707,2.5185,0;-.1282,-1.5004,0;-.4326,-.2506,0;-.4338,1.2576,0;4.4388,-2.3892,0;5.0686,-5.3342,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.9024,-2.9631,0;2.3233,-3.2984,0;2.7685,-5.3807,0;3.434,-5.4499,0;2.0969,-4.7775,0;6.6531,-1.4855,0;7.3209,-2.2299,0;7.3591,-1.5238,0;7.7652,-4.32,0;7.4559,-5.2709,0;8.086,-4.9501,0;5.9087,-2.1534,0;6.5766,-2.8977,0;6.8142,-4.0107,0;6.5049,-4.9617,0;.3728,-2.4998,0;1.3728,-2.4988,0;1.3718,-1.4988,0;2.614,2.0125,0;.4412,-3.7498,0;.4377,2.7685,0;-.3778,-1.9336,0;
Duplicates	DB05039_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05039_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05039_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05039_p0.sdf