CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195610 (2538347)

Formula C₂₃H₂₃FN₆O₂

MW 434.47

InChIKey LGVTYHNKQRPTBZ-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.8393

PSA 105.56

MR 119.629

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.48395

PM7_Total_Energy_ev -5308.00858

PM7_Electronic_Energy_ev -44958.76868

PM7_Dipole_Debye 5.02313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 441.31

PM7_COSMO_Volue_cubic_ang 502.25

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -5.255

PM7_Electronigativity_ev 5.255

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 3.4805930173934962

OPENEYE_Name ~{N}-[(5-fluoro-4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-1-isopropyl-6-(4-pyridyl)pyrazolo[5,4-b]pyridine-4-carboxamide

SMILES c1cnccc1c2cc(c3cnn(c3n2)C(C)C)C(=O)NCc4c(c(c([nH]c4=O)C)F)C

Canonical_SMILES O=C(c1cc(nc2c1cnn2C(C)C)c1ccncc1)NCc1c(=O)[nH]c(c(c1C)F)C

InChI 1/C23H23FN6O2/c1-12(2)30-21-18(11-27-30)16(9-19(29-21)15-5-7-25-8-6-15)22(31)26-10-17-13(3)20(24)14(4)28-23(17)32/h5-9,11-12H,10H2,1-4H3,(H,26,31)(H,28,32)/f/h26,28H

InChI_3D 1S/C23H23FN6O2/c1-12(2)30-21-18(11-27-30)16(9-19(29-21)15-5-7-25-8-6-15)22(31)26-10-17-13(3)20(24)14(4)28-23(17)32/h5-9,11-12H,10H2,1-4H3,(H,26,31)(H,28,32)

AuxInfo 1/1/N:20,21,18,19,1,2,4,5,3,22,6,23,12,15,8,9,13,7,10,14,11,17,16,32,24,29,25,28,26,27,31,30/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s6;s1d2;d3s7;s3s8;d7;;d12;s12;d14;s13;s9;s12;s15;;;s13;s20s21;s4d5;d6;d10s11;s11s23s25;s15s16;s17s22;d16;d17;s14;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s28;s29;/rC:-.861,-2.507,0;-1.7306,-1.0057,0;;-1.7308,-3.0109,0;-2.6004,-1.5095,0;2.6938,.311,0;1.736,0,0;-.8653,-1.507,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;.8673,4.5092,0;.002,4.0079,0;.8717,5.5092,0;.0019,6.0131,0;-.8678,4.5118,0;.868,1.5079,0;1.7326,4.0079,0;.0063,7.013,0;2.0517,-2.5784,0;3.9538,-1.9605,0;.002,3.0079,0;3.0028,-2.2695,0;-2.605,-2.5147,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8723,5.5169,0;.002,2.0079,0;-1.7331,4.0105,0;1.734,2.0079,0;1.7391,6.0067,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-.4337,.2487,0;-1.7287,-3.5109,0;-3.0331,-1.2589,0;2.8483,.7865,0;1.9832,4.4406,0;1.482,3.5753,0;2.1652,3.7573,0;-.4937,7.0152,0;.5063,7.0108,0;.0085,7.513,0;2.2062,-3.054,0;1.8972,-2.1029,0;1.5762,-2.7329,0;3.7994,-1.485,0;4.1083,-2.436,0;4.4294,-1.806,0;.502,3.0079,0;-.498,3.0079,0;3.1573,-2.745,0;-1.3049,5.7675,0;-.431,1.7579,0;

Duplicates CHEMBL5195610

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195610.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195610.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195610.sdf

Formula	C₂₃H₂₃FN₆O₂
MW	434.47
InChIKey	LGVTYHNKQRPTBZ-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.8393
PSA	105.56
MR	119.629
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.48395
PM7_Total_Energy_ev	-5308.00858
PM7_Electronic_Energy_ev	-44958.76868
PM7_Dipole_Debye	5.02313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	441.31
PM7_COSMO_Volue_cubic_ang	502.25
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-5.255
PM7_Electronigativity_ev	5.255
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	3.4805930173934962
OPENEYE_Name	~{N}-[(5-fluoro-4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-1-isopropyl-6-(4-pyridyl)pyrazolo[5,4-b]pyridine-4-carboxamide
SMILES	c1cnccc1c2cc(c3cnn(c3n2)C(C)C)C(=O)NCc4c(c(c([nH]c4=O)C)F)C
Canonical_SMILES	O=C(c1cc(nc2c1cnn2C(C)C)c1ccncc1)NCc1c(=O)[nH]c(c(c1C)F)C
InChI	1/C23H23FN6O2/c1-12(2)30-21-18(11-27-30)16(9-19(29-21)15-5-7-25-8-6-15)22(31)26-10-17-13(3)20(24)14(4)28-23(17)32/h5-9,11-12H,10H2,1-4H3,(H,26,31)(H,28,32)/f/h26,28H
InChI_3D	1S/C23H23FN6O2/c1-12(2)30-21-18(11-27-30)16(9-19(29-21)15-5-7-25-8-6-15)22(31)26-10-17-13(3)20(24)14(4)28-23(17)32/h5-9,11-12H,10H2,1-4H3,(H,26,31)(H,28,32)
AuxInfo	1/1/N:20,21,18,19,1,2,4,5,3,22,6,23,12,15,8,9,13,7,10,14,11,17,16,32,24,29,25,28,26,27,31,30/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;s6;s1d2;d3s7;s3s8;d7;;d12;s12;d14;s13;s9;s12;s15;;;s13;s20s21;s4d5;d6;d10s11;s11s23s25;s15s16;s17s22;d16;d17;s14;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s28;s29;/rC:-.861,-2.507,0;-1.7306,-1.0057,0;;-1.7308,-3.0109,0;-2.6004,-1.5095,0;2.6938,.311,0;1.736,0,0;-.8653,-1.507,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;.8673,4.5092,0;.002,4.0079,0;.8717,5.5092,0;.0019,6.0131,0;-.8678,4.5118,0;.868,1.5079,0;1.7326,4.0079,0;.0063,7.013,0;2.0517,-2.5784,0;3.9538,-1.9605,0;.002,3.0079,0;3.0028,-2.2695,0;-2.605,-2.5147,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8723,5.5169,0;.002,2.0079,0;-1.7331,4.0105,0;1.734,2.0079,0;1.7391,6.0067,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-.4337,.2487,0;-1.7287,-3.5109,0;-3.0331,-1.2589,0;2.8483,.7865,0;1.9832,4.4406,0;1.482,3.5753,0;2.1652,3.7573,0;-.4937,7.0152,0;.5063,7.0108,0;.0085,7.513,0;2.2062,-3.054,0;1.8972,-2.1029,0;1.5762,-2.7329,0;3.7994,-1.485,0;4.1083,-2.436,0;4.4294,-1.806,0;.502,3.0079,0;-.498,3.0079,0;3.1573,-2.745,0;-1.3049,5.7675,0;-.431,1.7579,0;
Duplicates	CHEMBL5195610
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195610.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195610.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195610.sdf