CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08820 (8455)

Formula C₂₄H₂₈N₂O₃

MW 392.5

InChIKey PURKAOJPTOLRMP-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 5.154

PSA 82.19

MR 119.346

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.57261

PM7_Total_Energy_ev -4584.9742

PM7_Electronic_Energy_ev -40380.52901

PM7_Dipole_Debye 7.76518

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.151

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 405.13

PM7_COSMO_Volue_cubic_ang 481.94

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.151

PM7_Energy_Gap_ev 7.138

PM7_Global_Hardness_ev 3.569

PM7_Global_Softness_ev 0.2801905295601009

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -0.89225

PM7_Electrophilicity_ev 2.9412614177640797

OPENEYE_Name ~{N}-(2,4-di~{tert}-butyl-5-hydroxy-phenyl)-4-oxo-1~{H}-quinoline-3-carboxamide

SMILES c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)Nc3cc(c(cc3C(C)(C)C)C(C)(C)C)O

Canonical_SMILES O=C(c1c[nH]c2c(c1=O)cccc2)Nc1cc(O)c(cc1C(C)(C)C)C(C)(C)C

InChI 1/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/f/h25-26H

InChI_3D 1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,13,7,15,8,9,10,11,12,14,16,23,24,25,26,29,27,28/E:(1,2,3)(4,5,6)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;d4s7;d6s8;s6d9;;s7;d13s14;s15;;;;;;;s8s17s18s19;s9s20s21s22;s10s13;s11s16;d14;d16;s12;s1;s2;s3;s4;s5;s6;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;s29;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;6.7056,-3.9043,0;6.7228,-1.8992,0;1.7371,0,0;5.8445,-3.3957,0;7.5796,-3.4078,0;1.7414,1.0089,0;5.8487,-2.3956,0;7.5927,-2.4028,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;4.8167,-5.1295,0;3.829,-3.3904,0;3.4533,-4.7538,0;8.9492,-3.0555,0;7.932,-4.7775,0;9.3016,-4.4251,0;4.3229,-4.2599,0;8.4406,-3.9165,0;2.6125,1.5125,0;4.3381,-1.5121,0;2.5983,-1.5053,0;5.2125,-.017,0;9.1143,-1.5385,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;6.7013,-4.4043,0;6.7248,-1.3992,0;3.9191,1.2491,0;5.2515,-4.8825,0;4.382,-5.3764,0;5.0637,-5.5642,0;3.3942,-3.6373,0;4.2638,-3.1435,0;3.582,-2.9556,0;3.2064,-4.319,0;3.7003,-5.1886,0;3.0186,-5.0007,0;8.5188,-2.8012,0;9.3797,-3.3098,0;9.2036,-2.625,0;7.5015,-4.5231,0;8.3624,-5.0318,0;7.6776,-5.2079,0;9.5559,-3.9946,0;9.0473,-4.8556,0;9.7321,-4.6795,0;2.614,2.0125,0;3.9037,-1.7597,0;9.1179,-1.0385,0;

Duplicates DB08820;DB15141

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08820.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08820.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08820.sdf

Formula	C₂₄H₂₈N₂O₃
MW	392.5
InChIKey	PURKAOJPTOLRMP-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	5.154
PSA	82.19
MR	119.346
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.57261
PM7_Total_Energy_ev	-4584.9742
PM7_Electronic_Energy_ev	-40380.52901
PM7_Dipole_Debye	7.76518
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.151
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	405.13
PM7_COSMO_Volue_cubic_ang	481.94
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.151
PM7_Energy_Gap_ev	7.138
PM7_Global_Hardness_ev	3.569
PM7_Global_Softness_ev	0.2801905295601009
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-0.89225
PM7_Electrophilicity_ev	2.9412614177640797
OPENEYE_Name	~{N}-(2,4-di~{tert}-butyl-5-hydroxy-phenyl)-4-oxo-1~{H}-quinoline-3-carboxamide
SMILES	c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)Nc3cc(c(cc3C(C)(C)C)C(C)(C)C)O
Canonical_SMILES	O=C(c1c[nH]c2c(c1=O)cccc2)Nc1cc(O)c(cc1C(C)(C)C)C(C)(C)C
InChI	1/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/f/h25-26H
InChI_3D	1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,13,7,15,8,9,10,11,12,14,16,23,24,25,26,29,27,28/E:(1,2,3)(4,5,6)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;d4s7;d6s8;s6d9;;s7;d13s14;s15;;;;;;;s8s17s18s19;s9s20s21s22;s10s13;s11s16;d14;d16;s12;s1;s2;s3;s4;s5;s6;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;s29;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;6.7056,-3.9043,0;6.7228,-1.8992,0;1.7371,0,0;5.8445,-3.3957,0;7.5796,-3.4078,0;1.7414,1.0089,0;5.8487,-2.3956,0;7.5927,-2.4028,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;4.8167,-5.1295,0;3.829,-3.3904,0;3.4533,-4.7538,0;8.9492,-3.0555,0;7.932,-4.7775,0;9.3016,-4.4251,0;4.3229,-4.2599,0;8.4406,-3.9165,0;2.6125,1.5125,0;4.3381,-1.5121,0;2.5983,-1.5053,0;5.2125,-.017,0;9.1143,-1.5385,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;6.7013,-4.4043,0;6.7248,-1.3992,0;3.9191,1.2491,0;5.2515,-4.8825,0;4.382,-5.3764,0;5.0637,-5.5642,0;3.3942,-3.6373,0;4.2638,-3.1435,0;3.582,-2.9556,0;3.2064,-4.319,0;3.7003,-5.1886,0;3.0186,-5.0007,0;8.5188,-2.8012,0;9.3797,-3.3098,0;9.2036,-2.625,0;7.5015,-4.5231,0;8.3624,-5.0318,0;7.6776,-5.2079,0;9.5559,-3.9946,0;9.0473,-4.8556,0;9.7321,-4.6795,0;2.614,2.0125,0;3.9037,-1.7597,0;9.1179,-1.0385,0;
Duplicates	DB08820;DB15141
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08820.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08820.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08820.sdf