CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186074 (2527900)

Formula C₂₆H₂₃N₃O₆

MW 473.48

InChIKey JZHJNTGHKCYBPK-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.775

PSA 108.63

MR 131.525

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.77547

PM7_Total_Energy_ev -5833.73403

PM7_Electronic_Energy_ev -52417.58749

PM7_Dipole_Debye 5.21069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.303

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 459.83

PM7_COSMO_Volue_cubic_ang 545.37

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 8.303

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 2.7252107427055705

OPENEYE_Name ~{N}-(2-methoxyphenyl)-2-[1-[2-(2-methoxyphenyl)-2-oxo-ethyl]-2,4-dioxo-quinazolin-3-yl]acetamide

SMILES c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)c3ccccc3OC)CC(=O)Nc4ccccc4OC

Canonical_SMILES COc1ccccc1NC(=O)Cn1c(=O)c2ccccc2n(c1=O)CC(=O)c1ccccc1OC

InChI 1/C26H23N3O6/c1-34-22-13-7-4-10-18(22)21(30)15-28-20-12-6-3-9-17(20)25(32)29(26(28)33)16-24(31)27-19-11-5-8-14-23(19)35-2/h3-14H,15-16H2,1-2H3,(H,27,31)/f/h27H

InChI_3D 1S/C26H23N3O6/c1-34-22-13-7-4-10-18(22)21(30)15-28-20-12-6-3-9-17(20)25(32)29(26(28)33)16-24(31)27-19-11-5-8-14-23(19)35-2/h3-14H,15-16H2,1-2H3,(H,27,31)

AuxInfo 1/1/N:23,24,1,2,4,3,5,6,7,8,10,9,11,12,25,26,13,14,16,15,21,17,18,22,19,20,29,27,28,32,33,30,31,34,35/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;s2;s3;s4;s5;s6;d7;d8;d9s13;d10;d11s14;d12s16;s13;;s14;;;;s21;s22;s15s20s25;s19s20s26;s16s22;d19;d20;d21;d22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:;5.1956,4.0142,0;0,1.0056,0;8.6739,-.9929,0;5.1987,5.0142,0;8.6797,-1.9929,0;.8679,-.4977,0;4.3308,3.5118,0;.8679,1.5135,0;7.8079,-.4929,0;4.3283,5.517,0;7.8106,-2.498,0;1.7371,0,0;3.4604,4.0146,0;1.7358,1.0056,0;6.9388,-.998,0;3.4547,5.0198,0;6.9358,-2.0031,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;5.2068,-.9978,0;2.5891,6.52,0;6.0741,-3.5056,0;2.5985,2.5123,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;6.0728,-.4979,0;2.6037,-1.4989,0;4.3394,1.5082,0;1.7284,4.0099,0;5.2067,-1.9978,0;2.5888,5.52,0;6.0712,-2.5056,0;-.4326,-.2506,0;5.6285,3.7641,0;-.4337,1.2543,0;9.1062,-.7416,0;5.6321,5.2635,0;9.1138,-2.241,0;.8677,-.9977,0;4.3315,3.0118,0;.8679,2.0135,0;7.8072,.0071,0;4.3299,6.017,0;7.8136,-2.998,0;3.0891,6.5199,0;2.0891,6.5201,0;2.5892,7.02,0;6.5741,-3.5041,0;5.5741,-3.507,0;6.0755,-4.0056,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;6.0729,.0021,0;

Duplicates CHEMBL5186074

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186074.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186074.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186074.sdf

Formula	C₂₆H₂₃N₃O₆
MW	473.48
InChIKey	JZHJNTGHKCYBPK-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.775
PSA	108.63
MR	131.525
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.77547
PM7_Total_Energy_ev	-5833.73403
PM7_Electronic_Energy_ev	-52417.58749
PM7_Dipole_Debye	5.21069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.303
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	459.83
PM7_COSMO_Volue_cubic_ang	545.37
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	8.303
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	2.7252107427055705
OPENEYE_Name	~{N}-(2-methoxyphenyl)-2-[1-[2-(2-methoxyphenyl)-2-oxo-ethyl]-2,4-dioxo-quinazolin-3-yl]acetamide
SMILES	c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)c3ccccc3OC)CC(=O)Nc4ccccc4OC
Canonical_SMILES	COc1ccccc1NC(=O)Cn1c(=O)c2ccccc2n(c1=O)CC(=O)c1ccccc1OC
InChI	1/C26H23N3O6/c1-34-22-13-7-4-10-18(22)21(30)15-28-20-12-6-3-9-17(20)25(32)29(26(28)33)16-24(31)27-19-11-5-8-14-23(19)35-2/h3-14H,15-16H2,1-2H3,(H,27,31)/f/h27H
InChI_3D	1S/C26H23N3O6/c1-34-22-13-7-4-10-18(22)21(30)15-28-20-12-6-3-9-17(20)25(32)29(26(28)33)16-24(31)27-19-11-5-8-14-23(19)35-2/h3-14H,15-16H2,1-2H3,(H,27,31)
AuxInfo	1/1/N:23,24,1,2,4,3,5,6,7,8,10,9,11,12,25,26,13,14,16,15,21,17,18,22,19,20,29,27,28,32,33,30,31,34,35/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;s2;s3;s4;s5;s6;d7;d8;d9s13;d10;d11s14;d12s16;s13;;s14;;;;s21;s22;s15s20s25;s19s20s26;s16s22;d19;d20;d21;d22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:;5.1956,4.0142,0;0,1.0056,0;8.6739,-.9929,0;5.1987,5.0142,0;8.6797,-1.9929,0;.8679,-.4977,0;4.3308,3.5118,0;.8679,1.5135,0;7.8079,-.4929,0;4.3283,5.517,0;7.8106,-2.498,0;1.7371,0,0;3.4604,4.0146,0;1.7358,1.0056,0;6.9388,-.998,0;3.4547,5.0198,0;6.9358,-2.0031,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;5.2068,-.9978,0;2.5891,6.52,0;6.0741,-3.5056,0;2.5985,2.5123,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;6.0728,-.4979,0;2.6037,-1.4989,0;4.3394,1.5082,0;1.7284,4.0099,0;5.2067,-1.9978,0;2.5888,5.52,0;6.0712,-2.5056,0;-.4326,-.2506,0;5.6285,3.7641,0;-.4337,1.2543,0;9.1062,-.7416,0;5.6321,5.2635,0;9.1138,-2.241,0;.8677,-.9977,0;4.3315,3.0118,0;.8679,2.0135,0;7.8072,.0071,0;4.3299,6.017,0;7.8136,-2.998,0;3.0891,6.5199,0;2.0891,6.5201,0;2.5892,7.02,0;6.5741,-3.5041,0;5.5741,-3.507,0;6.0755,-4.0056,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;6.0729,.0021,0;
Duplicates	CHEMBL5186074
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186074.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186074.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186074.sdf