CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186539 (2528393)

Formula C₂₀H₁₆N₄O₄

MW 376.37

InChIKey YDTPNGOFASSNQA-FHGMOFAHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.97028

PSA 127.33

MR 99.7961

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.37502

PM7_Total_Energy_ev -4597.14594

PM7_Electronic_Energy_ev -33024.11569

PM7_Dipole_Debye 3.88137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -1.606

PM7_COSMO_Area_square_ang 397.79

PM7_COSMO_Volue_cubic_ang 430.76

PM7_Electron_Affinity_ev 1.606

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 7.747

PM7_Global_Hardness_ev 3.8735

PM7_Global_Softness_ev 0.258164450755131

PM7_Chemical_Potential_ev -5.4795

PM7_Electronigativity_ev 5.4795

PM7_Back_Donation_Energy_ev -0.968375

PM7_Electrophilicity_ev 3.8756835226539303

OPENEYE_Name 2-[[2-[[6-(4-cyanophenoxy)-2-quinolyl]oxy]acetyl]amino]acetamide

SMILES C(#N)c1ccc(cc1)Oc2ccc3c(c2)ccc(n3)OCC(=O)NCC(=O)N

Canonical_SMILES N#Cc1ccc(cc1)Oc1ccc2c(c1)ccc(n2)OCC(=O)NCC(=O)N

InChI 1/C20H16N4O4/c21-10-13-1-4-15(5-2-13)28-16-6-7-17-14(9-16)3-8-20(24-17)27-12-19(26)23-11-18(22)25/h1-9H,11-12H2,(H2,22,25)(H,23,26)/f/h23H,22H2

InChI_3D 1S/C20H16N4O4/c21-10-13-1-4-15(5-2-13)28-16-6-7-17-14(9-16)3-8-20(24-17)27-12-19(26)23-11-18(22)25/h1-9H,11-12H2,(H2,22,25)(H,23,26)

AuxInfo 1/1/N:2,3,4,6,7,8,5,9,10,1,19,20,11,12,14,15,13,17,18,16,21,23,24,22,25,26,28,27/E:(1,2)(4,5)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d5;d4;;s1s2d3;s4s10;s5d12;s6d7;s8d10;s9;;;s17;s18;t1;s13d16;s17;s18s19;d17;d18;s14s15;s16s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s23;s23;s24;/rC:-4.9914,1.8729,0;-3.2608,1.8779,0;-4.1261,.3741,0;2.6039,-.5053,0;.8707,1.5185,0;-2.3895,1.3766,0;-3.2548,-.1272,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;-4.1246,1.3742,0;1.7371,0,0;1.7414,1.0089,0;-2.3821,.3715,0;;3.4848,1.0014,0;3.5115,6.0013,0;4.3641,3.4967,0;3.5061,5.0013,0;4.3588,2.4968,0;-5.8582,2.3716,0;2.6125,1.5125,0;2.6481,6.5059,0;3.5008,4.0014,0;4.3801,6.4967,0;5.2328,3.9921,0;-.8653,-.5013,0;4.3535,1.4968,0;-3.2622,2.3779,0;-4.5591,.1241,0;2.6011,-1.0053,0;.8707,2.0185,0;-1.9576,1.6285,0;-3.2556,-.6272,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;4.0061,4.9987,0;3.0061,5.004,0;4.8588,2.4941,0;3.8588,2.4994,0;2.2138,6.2583,0;2.6508,7.0059,0;3.0665,3.7537,0;

Duplicates CHEMBL5186539

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186539.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186539.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186539.sdf

Formula	C₂₀H₁₆N₄O₄
MW	376.37
InChIKey	YDTPNGOFASSNQA-FHGMOFAHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.97028
PSA	127.33
MR	99.7961
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.37502
PM7_Total_Energy_ev	-4597.14594
PM7_Electronic_Energy_ev	-33024.11569
PM7_Dipole_Debye	3.88137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-1.606
PM7_COSMO_Area_square_ang	397.79
PM7_COSMO_Volue_cubic_ang	430.76
PM7_Electron_Affinity_ev	1.606
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	7.747
PM7_Global_Hardness_ev	3.8735
PM7_Global_Softness_ev	0.258164450755131
PM7_Chemical_Potential_ev	-5.4795
PM7_Electronigativity_ev	5.4795
PM7_Back_Donation_Energy_ev	-0.968375
PM7_Electrophilicity_ev	3.8756835226539303
OPENEYE_Name	2-[[2-[[6-(4-cyanophenoxy)-2-quinolyl]oxy]acetyl]amino]acetamide
SMILES	C(#N)c1ccc(cc1)Oc2ccc3c(c2)ccc(n3)OCC(=O)NCC(=O)N
Canonical_SMILES	N#Cc1ccc(cc1)Oc1ccc2c(c1)ccc(n2)OCC(=O)NCC(=O)N
InChI	1/C20H16N4O4/c21-10-13-1-4-15(5-2-13)28-16-6-7-17-14(9-16)3-8-20(24-17)27-12-19(26)23-11-18(22)25/h1-9H,11-12H2,(H2,22,25)(H,23,26)/f/h23H,22H2
InChI_3D	1S/C20H16N4O4/c21-10-13-1-4-15(5-2-13)28-16-6-7-17-14(9-16)3-8-20(24-17)27-12-19(26)23-11-18(22)25/h1-9H,11-12H2,(H2,22,25)(H,23,26)
AuxInfo	1/1/N:2,3,4,6,7,8,5,9,10,1,19,20,11,12,14,15,13,17,18,16,21,23,24,22,25,26,28,27/E:(1,2)(4,5)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d5;d4;;s1s2d3;s4s10;s5d12;s6d7;s8d10;s9;;;s17;s18;t1;s13d16;s17;s18s19;d17;d18;s14s15;s16s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s23;s23;s24;/rC:-4.9914,1.8729,0;-3.2608,1.8779,0;-4.1261,.3741,0;2.6039,-.5053,0;.8707,1.5185,0;-2.3895,1.3766,0;-3.2548,-.1272,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;-4.1246,1.3742,0;1.7371,0,0;1.7414,1.0089,0;-2.3821,.3715,0;;3.4848,1.0014,0;3.5115,6.0013,0;4.3641,3.4967,0;3.5061,5.0013,0;4.3588,2.4968,0;-5.8582,2.3716,0;2.6125,1.5125,0;2.6481,6.5059,0;3.5008,4.0014,0;4.3801,6.4967,0;5.2328,3.9921,0;-.8653,-.5013,0;4.3535,1.4968,0;-3.2622,2.3779,0;-4.5591,.1241,0;2.6011,-1.0053,0;.8707,2.0185,0;-1.9576,1.6285,0;-3.2556,-.6272,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;4.0061,4.9987,0;3.0061,5.004,0;4.8588,2.4941,0;3.8588,2.4994,0;2.2138,6.2583,0;2.6508,7.0059,0;3.0665,3.7537,0;
Duplicates	CHEMBL5186539
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186539.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186539.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186539.sdf