CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187594 (2529514)

Formula C₂₂H₂₅N₅O₂

MW 391.47

InChIKey QTOSIAXSQPPVAG-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

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 3.45

logP 3.89508

PSA 103.57

MR 112.974

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.58606

PM7_Total_Energy_ev -4560.84563

PM7_Electronic_Energy_ev -38993.00782

PM7_Dipole_Debye 6.58537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 420.95

PM7_COSMO_Volue_cubic_ang 491.17

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 3.324682883750803

OPENEYE_Name 6-cyano-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-1-(1-ethylpropyl)indazole-4-carboxamide

SMILES C(#N)c1cc(c2cnn(c2c1)C(CC)CC)C(=O)NCc3c(cc([nH]c3=O)C)C

Canonical_SMILES CCC(n1ncc2c1cc(C#N)cc2C(=O)NCc1c(C)cc([nH]c1=O)C)CC

InChI 1/C22H25N5O2/c1-5-16(6-2)27-20-9-15(10-23)8-17(19(20)12-25-27)21(28)24-11-18-13(3)7-14(4)26-22(18)29/h7-9,12,16H,5-6,11H2,1-4H3,(H,24,28)(H,26,29)/f/h24,26H

InChI_3D 1S/C22H25N5O2/c1-5-16(6-2)27-20-9-15(10-23)8-17(19(20)12-25-27)21(28)24-11-18-13(3)7-14(4)26-22(18)29/h7-9,12,16H,5-6,11H2,1-4H3,(H,24,28)(H,26,29)

AuxInfo 1/1/N:17,18,15,16,20,21,9,2,3,1,19,4,10,12,5,22,7,11,6,8,14,13,23,27,24,26,25,29,28/E:(1,2)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d2s3;s4;s2d6;d3s6;;s9;d10;d9;s11;s7;s10;s12;;;s11;s17;s18;s20s21;t1;d4;s8s22s24;s12s13;s14s19;d13;d14;s2;s3;s4;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;/rC:-.8675,1.5033,0;;.868,1.5137,0;2.6938,-.3126,0;0,1.0058,0;1.736,-.0013,0;.868,-.4979,0;1.736,1.0058,0;2.6009,-5.5002,0;2.5971,-4.5001,0;1.732,-3.9984,0;1.7308,-6.0035,0;.862,-4.5018,0;.8674,-1.4979,0;3.4627,-3.9994,0;1.7375,-7.7535,0;3.621,4.1699,0;4.9049,1.6497,0;1.7326,-2.9984,0;3.3119,3.2189,0;3.9539,1.9588,0;3.0029,2.2678,0;-1.735,2.0008,0;3.2858,.5022,0;2.6938,1.3168,0;.8569,-5.5069,0;1.7332,-1.9984,0;-.003,-4,0;.0011,-1.9974,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;3.0345,-5.7492,0;3.2123,-3.5666,0;3.7131,-4.4322,0;3.8955,-3.749,0;1.2375,-7.7554,0;2.2375,-7.7516,0;1.7394,-8.2535,0;3.1454,4.3245,0;4.0965,4.0154,0;3.7755,4.6455,0;5.0595,2.1253,0;4.7504,1.1742,0;5.3805,1.4952,0;1.2326,-2.9981,0;2.2326,-2.9987,0;2.8364,3.3734,0;3.7874,3.0644,0;3.7994,1.4833,0;4.1084,2.4343,0;2.5273,2.4224,0;.4241,-5.7573,0;2.1663,-1.7486,0;

Duplicates CHEMBL5187594

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187594.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187594.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187594.sdf

Formula	C₂₂H₂₅N₅O₂
MW	391.47
InChIKey	QTOSIAXSQPPVAG-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
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	3.45
logP	3.89508
PSA	103.57
MR	112.974
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.58606
PM7_Total_Energy_ev	-4560.84563
PM7_Electronic_Energy_ev	-38993.00782
PM7_Dipole_Debye	6.58537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	420.95
PM7_COSMO_Volue_cubic_ang	491.17
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	3.324682883750803
OPENEYE_Name	6-cyano-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-1-(1-ethylpropyl)indazole-4-carboxamide
SMILES	C(#N)c1cc(c2cnn(c2c1)C(CC)CC)C(=O)NCc3c(cc([nH]c3=O)C)C
Canonical_SMILES	CCC(n1ncc2c1cc(C#N)cc2C(=O)NCc1c(C)cc([nH]c1=O)C)CC
InChI	1/C22H25N5O2/c1-5-16(6-2)27-20-9-15(10-23)8-17(19(20)12-25-27)21(28)24-11-18-13(3)7-14(4)26-22(18)29/h7-9,12,16H,5-6,11H2,1-4H3,(H,24,28)(H,26,29)/f/h24,26H
InChI_3D	1S/C22H25N5O2/c1-5-16(6-2)27-20-9-15(10-23)8-17(19(20)12-25-27)21(28)24-11-18-13(3)7-14(4)26-22(18)29/h7-9,12,16H,5-6,11H2,1-4H3,(H,24,28)(H,26,29)
AuxInfo	1/1/N:17,18,15,16,20,21,9,2,3,1,19,4,10,12,5,22,7,11,6,8,14,13,23,27,24,26,25,29,28/E:(1,2)(5,6)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d2s3;s4;s2d6;d3s6;;s9;d10;d9;s11;s7;s10;s12;;;s11;s17;s18;s20s21;t1;d4;s8s22s24;s12s13;s14s19;d13;d14;s2;s3;s4;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;/rC:-.8675,1.5033,0;;.868,1.5137,0;2.6938,-.3126,0;0,1.0058,0;1.736,-.0013,0;.868,-.4979,0;1.736,1.0058,0;2.6009,-5.5002,0;2.5971,-4.5001,0;1.732,-3.9984,0;1.7308,-6.0035,0;.862,-4.5018,0;.8674,-1.4979,0;3.4627,-3.9994,0;1.7375,-7.7535,0;3.621,4.1699,0;4.9049,1.6497,0;1.7326,-2.9984,0;3.3119,3.2189,0;3.9539,1.9588,0;3.0029,2.2678,0;-1.735,2.0008,0;3.2858,.5022,0;2.6938,1.3168,0;.8569,-5.5069,0;1.7332,-1.9984,0;-.003,-4,0;.0011,-1.9974,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;3.0345,-5.7492,0;3.2123,-3.5666,0;3.7131,-4.4322,0;3.8955,-3.749,0;1.2375,-7.7554,0;2.2375,-7.7516,0;1.7394,-8.2535,0;3.1454,4.3245,0;4.0965,4.0154,0;3.7755,4.6455,0;5.0595,2.1253,0;4.7504,1.1742,0;5.3805,1.4952,0;1.2326,-2.9981,0;2.2326,-2.9987,0;2.8364,3.3734,0;3.7874,3.0644,0;3.7994,1.4833,0;4.1084,2.4343,0;2.5273,2.4224,0;.4241,-5.7573,0;2.1663,-1.7486,0;
Duplicates	CHEMBL5187594
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187594.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187594.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187594.sdf