CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190579 (2532812)

Formula C₁₇H₁₈N₆O

MW 322.37

InChIKey DKXXASKVFUUZJT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 2.7289

PSA 77.63

MR 90.2882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.92648

PM7_Total_Energy_ev -3740.35399

PM7_Electronic_Energy_ev -27591.40132

PM7_Dipole_Debye 6.45099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 355.65

PM7_COSMO_Volue_cubic_ang 385.65

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -4.6095

PM7_Electronigativity_ev 4.6095

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 2.758339640399844

OPENEYE_Name ~{N}-(1-cyclobutylpyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

SMILES c1cc(nc(c1)C(=O)Nc2cnn(c2)C3CCC3)c4cnn(c4)C

Canonical_SMILES Cn1ncc(c1)c1cccc(n1)C(=O)Nc1cnn(c1)C1CCC1

InChI 1/C17H18N6O/c1-22-10-12(8-18-22)15-6-3-7-16(21-15)17(24)20-13-9-19-23(11-13)14-4-2-5-14/h3,6-11,14H,2,4-5H2,1H3,(H,20,24)/f/h20H

InChI_3D 1S/C17H18N6O/c1-22-10-12(8-18-22)15-6-3-7-16(21-15)17(24)20-13-9-19-23(11-13)14-4-2-5-14/h3,6-11,14H,2,4-5H2,1H3,(H,20,24)

AuxInfo 1/1/N:17,13,1,14,15,2,3,4,5,6,7,8,9,16,10,11,12,18,19,23,20,22,21,24/E:(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s4d6;s5d7;s2s8;d3;s11;;s13;s13;s14s15;;d4;d5;d10s11;s7s16s19;s6s17s18;s9s12;d12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6478,1.5919,0;2.7142,4.4916,0;-1.8439,2.9957,0;3.5197,3.0887,0;-1.735,2.0001,0;2.6054,3.4976,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;6.2888,4.6094,0;5.2946,4.717,0;6.1813,3.6152,0;5.1871,3.7228,0;-3.2333,4.1145,0;-3.3229,2.3302,0;3.6924,4.7013,0;0,2.0104,0;4.1929,3.8303,0;-2.824,3.2021,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.7495,1.1024,0;2.343,4.8266,0;-1.4734,3.3314,0;3.6223,2.5994,0;6.7859,4.5556,0;6.3426,5.1065,0;5.3484,5.2141,0;4.7975,4.7708,0;6.1275,3.1181,0;6.6784,3.5614,0;5.1333,3.2257,0;-3.6895,3.9098,0;-3.438,4.5707,0;-2.7772,4.3192,0;1.3057,3.2514,0;

Duplicates CHEMBL5190579

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190579.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190579.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190579.sdf

Formula	C₁₇H₁₈N₆O
MW	322.37
InChIKey	DKXXASKVFUUZJT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	2.7289
PSA	77.63
MR	90.2882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.92648
PM7_Total_Energy_ev	-3740.35399
PM7_Electronic_Energy_ev	-27591.40132
PM7_Dipole_Debye	6.45099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	355.65
PM7_COSMO_Volue_cubic_ang	385.65
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-4.6095
PM7_Electronigativity_ev	4.6095
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	2.758339640399844
OPENEYE_Name	~{N}-(1-cyclobutylpyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
SMILES	c1cc(nc(c1)C(=O)Nc2cnn(c2)C3CCC3)c4cnn(c4)C
Canonical_SMILES	Cn1ncc(c1)c1cccc(n1)C(=O)Nc1cnn(c1)C1CCC1
InChI	1/C17H18N6O/c1-22-10-12(8-18-22)15-6-3-7-16(21-15)17(24)20-13-9-19-23(11-13)14-4-2-5-14/h3,6-11,14H,2,4-5H2,1H3,(H,20,24)/f/h20H
InChI_3D	1S/C17H18N6O/c1-22-10-12(8-18-22)15-6-3-7-16(21-15)17(24)20-13-9-19-23(11-13)14-4-2-5-14/h3,6-11,14H,2,4-5H2,1H3,(H,20,24)
AuxInfo	1/1/N:17,13,1,14,15,2,3,4,5,6,7,8,9,16,10,11,12,18,19,23,20,22,21,24/E:(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s4d6;s5d7;s2s8;d3;s11;;s13;s13;s14s15;;d4;d5;d10s11;s7s16s19;s6s17s18;s9s12;d12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6478,1.5919,0;2.7142,4.4916,0;-1.8439,2.9957,0;3.5197,3.0887,0;-1.735,2.0001,0;2.6054,3.4976,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;6.2888,4.6094,0;5.2946,4.717,0;6.1813,3.6152,0;5.1871,3.7228,0;-3.2333,4.1145,0;-3.3229,2.3302,0;3.6924,4.7013,0;0,2.0104,0;4.1929,3.8303,0;-2.824,3.2021,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.7495,1.1024,0;2.343,4.8266,0;-1.4734,3.3314,0;3.6223,2.5994,0;6.7859,4.5556,0;6.3426,5.1065,0;5.3484,5.2141,0;4.7975,4.7708,0;6.1275,3.1181,0;6.6784,3.5614,0;5.1333,3.2257,0;-3.6895,3.9098,0;-3.438,4.5707,0;-2.7772,4.3192,0;1.3057,3.2514,0;
Duplicates	CHEMBL5190579
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190579.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190579.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190579.sdf