CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186022 (2527839)

Formula C₁₉H₂₀N₆O₄

MW 396.41

InChIKey XQYUOVFSBDSKPL-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.0932

PSA 125.37

MR 106.473

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.7472

PM7_Total_Energy_ev -4898.66119

PM7_Electronic_Energy_ev -39106.7957

PM7_Dipole_Debye 4.1035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.15

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 396.19

PM7_COSMO_Volue_cubic_ang 448.02

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.15

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 2.77995736221552

OPENEYE_Name 4-[[3-morpholino-2-oxo-5-(1~{H}-pyrazol-4-yl)pyrazin-1-yl]methyl]benzenecarbohydroxamic acid

SMILES c1cc(ccc1C(=O)NO)Cn2cc(nc(c2=O)N3CCOCC3)c4cn[nH]c4

Canonical_SMILES ONC(=O)c1ccc(cc1)Cn1cc(nc(c1=O)N1CCOCC1)c1c[nH]nc1

InChI 1/C19H20N6O4/c26-18(23-28)14-3-1-13(2-4-14)11-25-12-16(15-9-20-21-10-15)22-17(19(25)27)24-5-7-29-8-6-24/h1-4,9-10,12,28H,5-8,11H2,(H,20,21)(H,23,26)/f/h20,23H

InChI_3D 1S/C19H20N6O4/c26-18(23-28)14-3-1-13(2-4-14)11-25-12-16(15-9-20-21-10-15)22-17(19(25)27)24-5-7-29-8-6-24/h1-4,9-10,12,28H,5-8,11H2,(H,20,21)(H,23,26)

AuxInfo 1/1/N:3,4,1,2,15,16,17,18,5,6,19,10,9,8,7,11,12,14,13,20,22,21,25,24,23,27,26,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/F:3,4,1,2,15,16,17,18,6,5,19,10,9,8,7,11,12,14,13,22,20,21,25,24,23,27,26,29,28/E:(1,2)(3,4)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5d6;s1d2;s3d4;;s7d10;;s12;s8;;;s15;s16;s9;d5;s11d12;s6s20;s10s13s19;s12s15s16;s14;d13;d14;s17s18;s25;s1;s2;s3;s4;s5;s6;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s25;s29;/rC:1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;-.9698,-1.4957,0;-1.7813,-.0963,0;-.8653,-.5012,0;.8674,5.523,0;.8674,3.5126,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.8674,6.523,0;3.4654,.0001,0;2.5958,-1.5012,0;4.3353,-.5037,0;3.4657,-2.005,0;.8674,2.5126,0;-1.947,-1.7097,0;.8674,-.4976,0;-2.4513,-.8408,0;.8674,1.5126,0;2.6001,-.5012,0;.0014,7.023,0;2.6023,1.5026,0;1.7334,7.023,0;4.3398,-1.5088,0;.0014,8.023,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;-.5972,-1.8291,0;-1.886,.3926,0;-.4337,1.2538,0;3.1438,.383,0;3.787,.383,0;2.4237,-1.9707,0;2.1037,-1.4128,0;4.506,-.0337,0;4.8279,-.5892,0;3.785,-2.3897,0;3.143,-2.387,0;1.3674,2.5126,0;.3674,2.5126,0;-2.9486,-.7892,0;-.4316,6.773,0;-.4316,8.273,0;

Duplicates CHEMBL5186022

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186022.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186022.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186022.sdf

Formula	C₁₉H₂₀N₆O₄
MW	396.41
InChIKey	XQYUOVFSBDSKPL-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.0932
PSA	125.37
MR	106.473
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.7472
PM7_Total_Energy_ev	-4898.66119
PM7_Electronic_Energy_ev	-39106.7957
PM7_Dipole_Debye	4.1035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.15
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	396.19
PM7_COSMO_Volue_cubic_ang	448.02
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.15
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	2.77995736221552
OPENEYE_Name	4-[[3-morpholino-2-oxo-5-(1~{H}-pyrazol-4-yl)pyrazin-1-yl]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1C(=O)NO)Cn2cc(nc(c2=O)N3CCOCC3)c4cn[nH]c4
Canonical_SMILES	ONC(=O)c1ccc(cc1)Cn1cc(nc(c1=O)N1CCOCC1)c1c[nH]nc1
InChI	1/C19H20N6O4/c26-18(23-28)14-3-1-13(2-4-14)11-25-12-16(15-9-20-21-10-15)22-17(19(25)27)24-5-7-29-8-6-24/h1-4,9-10,12,28H,5-8,11H2,(H,20,21)(H,23,26)/f/h20,23H
InChI_3D	1S/C19H20N6O4/c26-18(23-28)14-3-1-13(2-4-14)11-25-12-16(15-9-20-21-10-15)22-17(19(25)27)24-5-7-29-8-6-24/h1-4,9-10,12,28H,5-8,11H2,(H,20,21)(H,23,26)
AuxInfo	1/1/N:3,4,1,2,15,16,17,18,5,6,19,10,9,8,7,11,12,14,13,20,22,21,25,24,23,27,26,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/F:3,4,1,2,15,16,17,18,6,5,19,10,9,8,7,11,12,14,13,22,20,21,25,24,23,27,26,29,28/E:(1,2)(3,4)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5d6;s1d2;s3d4;;s7d10;;s12;s8;;;s15;s16;s9;d5;s11d12;s6s20;s10s13s19;s12s15s16;s14;d13;d14;s17s18;s25;s1;s2;s3;s4;s5;s6;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s25;s29;/rC:1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;-.9698,-1.4957,0;-1.7813,-.0963,0;-.8653,-.5012,0;.8674,5.523,0;.8674,3.5126,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.8674,6.523,0;3.4654,.0001,0;2.5958,-1.5012,0;4.3353,-.5037,0;3.4657,-2.005,0;.8674,2.5126,0;-1.947,-1.7097,0;.8674,-.4976,0;-2.4513,-.8408,0;.8674,1.5126,0;2.6001,-.5012,0;.0014,7.023,0;2.6023,1.5026,0;1.7334,7.023,0;4.3398,-1.5088,0;.0014,8.023,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;-.5972,-1.8291,0;-1.886,.3926,0;-.4337,1.2538,0;3.1438,.383,0;3.787,.383,0;2.4237,-1.9707,0;2.1037,-1.4128,0;4.506,-.0337,0;4.8279,-.5892,0;3.785,-2.3897,0;3.143,-2.387,0;1.3674,2.5126,0;.3674,2.5126,0;-2.9486,-.7892,0;-.4316,6.773,0;-.4316,8.273,0;
Duplicates	CHEMBL5186022
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186022.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186022.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186022.sdf