CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196056 (2538815)

Formula C₂₃H₂₉N₅O₂

MW 407.51

InChIKey SZXJMARBCQWCOD-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.2958

PSA 92.67

MR 118.52

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.11351

PM7_Total_Energy_ev -4737.28596

PM7_Electronic_Energy_ev -42510.05838

PM7_Dipole_Debye 5.56095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 440.56

PM7_COSMO_Volue_cubic_ang 511.94

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 2.9396150439737396

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

SMILES c1c(c2cnn(c2nc1C3CC3)C(CC)CC)C(=O)NCc4c(cc([nH]c4=O)C)C

Canonical_SMILES CCC(n1ncc2c1nc(cc2C(=O)NCc1c(C)cc([nH]c1=O)C)C1CC1)CC

InChI 1/C23H29N5O2/c1-5-16(6-2)28-21-19(12-25-28)17(10-20(27-21)15-7-8-15)22(29)24-11-18-13(3)9-14(4)26-23(18)30/h9-10,12,15-16H,5-8,11H2,1-4H3,(H,24,29)(H,26,30)/f/h24,26H

InChI_3D 1S/C23H29N5O2/c1-5-16(6-2)28-21-19(12-25-28)17(10-20(27-21)15-7-8-15)22(29)24-11-18-13(3)9-14(4)26-23(18)30/h9-10,12,15-16H,5-8,11H2,1-4H3,(H,24,29)(H,26,30)

AuxInfo 1/1/N:18,19,16,17,21,22,13,14,7,1,20,2,8,10,15,23,4,9,3,5,6,12,11,28,24,27,25,26,30,29/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1s3;s1;d3;;s7;d8;d7;s9;s4;;s13;s5s13s14;s8;s10;;;s9;s18;s19;s21s22;d2;d5s6;s6s23s24;s10s11;s12s20;d11;d12;s1;s2;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s28;/rC:;2.6938,.311,0;1.736,0,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.8677,5.5092,0;-.8634,4.5092,0;.002,4.0079,0;.0021,6.0131,0;.8718,4.5118,0;.868,1.5079,0;-2.1599,-1.1168,0;-2.501,-2.0569,0;-1.5143,-1.8829,0;-1.7287,4.0079,0;-.0023,7.013,0;1.3324,-3.6007,0;5.1366,-2.3648,0;.002,3.0079,0;2.2834,-3.2917,0;4.1856,-2.6738,0;3.2345,-2.9828,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;.8762,5.5169,0;.002,2.0079,0;1.737,4.0105,0;1.734,2.0079,0;-.4337,.2487,0;2.8483,.7865,0;-1.3014,5.7579,0;-2.5933,-.8674,0;-1.8392,-.7332,0;-2.5008,-2.5569,0;-2.9934,-1.9704,0;-1.343,-2.3527,0;-1.478,3.5753,0;-1.9793,4.4406,0;-2.1613,3.7573,0;-.5023,7.0108,0;.4977,7.0152,0;-.0045,7.513,0;1.4868,-4.0763,0;1.1779,-3.1252,0;.8568,-3.7552,0;4.9822,-1.8893,0;5.2911,-2.8404,0;5.6122,-2.2103,0;.502,3.0079,0;-.498,3.0079,0;2.1289,-2.8162,0;2.4379,-3.7673,0;4.3401,-3.1493,0;4.0311,-2.1983,0;3.389,-3.4583,0;1.3089,5.7675,0;-.431,1.7579,0;

Duplicates CHEMBL5196056

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196056.sdf

Formula	C₂₃H₂₉N₅O₂
MW	407.51
InChIKey	SZXJMARBCQWCOD-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.2958
PSA	92.67
MR	118.52
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.11351
PM7_Total_Energy_ev	-4737.28596
PM7_Electronic_Energy_ev	-42510.05838
PM7_Dipole_Debye	5.56095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	440.56
PM7_COSMO_Volue_cubic_ang	511.94
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	2.9396150439737396
OPENEYE_Name	6-cyclopropyl-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-1-(1-ethylpropyl)pyrazolo[5,4-b]pyridine-4-carboxamide
SMILES	c1c(c2cnn(c2nc1C3CC3)C(CC)CC)C(=O)NCc4c(cc([nH]c4=O)C)C
Canonical_SMILES	CCC(n1ncc2c1nc(cc2C(=O)NCc1c(C)cc([nH]c1=O)C)C1CC1)CC
InChI	1/C23H29N5O2/c1-5-16(6-2)28-21-19(12-25-28)17(10-20(27-21)15-7-8-15)22(29)24-11-18-13(3)9-14(4)26-23(18)30/h9-10,12,15-16H,5-8,11H2,1-4H3,(H,24,29)(H,26,30)/f/h24,26H
InChI_3D	1S/C23H29N5O2/c1-5-16(6-2)28-21-19(12-25-28)17(10-20(27-21)15-7-8-15)22(29)24-11-18-13(3)9-14(4)26-23(18)30/h9-10,12,15-16H,5-8,11H2,1-4H3,(H,24,29)(H,26,30)
AuxInfo	1/1/N:18,19,16,17,21,22,13,14,7,1,20,2,8,10,15,23,4,9,3,5,6,12,11,28,24,27,25,26,30,29/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1s3;s1;d3;;s7;d8;d7;s9;s4;;s13;s5s13s14;s8;s10;;;s9;s18;s19;s21s22;d2;d5s6;s6s23s24;s10s11;s12s20;d11;d12;s1;s2;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s28;/rC:;2.6938,.311,0;1.736,0,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.8677,5.5092,0;-.8634,4.5092,0;.002,4.0079,0;.0021,6.0131,0;.8718,4.5118,0;.868,1.5079,0;-2.1599,-1.1168,0;-2.501,-2.0569,0;-1.5143,-1.8829,0;-1.7287,4.0079,0;-.0023,7.013,0;1.3324,-3.6007,0;5.1366,-2.3648,0;.002,3.0079,0;2.2834,-3.2917,0;4.1856,-2.6738,0;3.2345,-2.9828,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;.8762,5.5169,0;.002,2.0079,0;1.737,4.0105,0;1.734,2.0079,0;-.4337,.2487,0;2.8483,.7865,0;-1.3014,5.7579,0;-2.5933,-.8674,0;-1.8392,-.7332,0;-2.5008,-2.5569,0;-2.9934,-1.9704,0;-1.343,-2.3527,0;-1.478,3.5753,0;-1.9793,4.4406,0;-2.1613,3.7573,0;-.5023,7.0108,0;.4977,7.0152,0;-.0045,7.513,0;1.4868,-4.0763,0;1.1779,-3.1252,0;.8568,-3.7552,0;4.9822,-1.8893,0;5.2911,-2.8404,0;5.6122,-2.2103,0;.502,3.0079,0;-.498,3.0079,0;2.1289,-2.8162,0;2.4379,-3.7673,0;4.3401,-3.1493,0;4.0311,-2.1983,0;3.389,-3.4583,0;1.3089,5.7675,0;-.431,1.7579,0;
Duplicates	CHEMBL5196056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196056.sdf