CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189805 (2531929)

Formula C₂₀H₁₅N₅O

MW 341.37

InChIKey JCKGQIGGDMBIJK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 4.32178

PSA 86.62

MR 100.075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.41555

PM7_Total_Energy_ev -3882.57584

PM7_Electronic_Energy_ev -29955.74296

PM7_Dipole_Debye 5.57272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 354.99

PM7_COSMO_Volue_cubic_ang 399.37

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.117006959314775

OPENEYE_Name 4-methoxy-2-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1Nc2ccc3c(c2)c(n[nH]3)c4ccncc4)OC

Canonical_SMILES COc1ccc(c(c1)Nc1ccc2c(c1)c(n[nH]2)c1ccncc1)C#N

InChI 1/C20H15N5O/c1-26-16-4-2-14(12-21)19(11-16)23-15-3-5-18-17(10-15)20(25-24-18)13-6-8-22-9-7-13/h2-11,23H,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H15N5O/c1-26-16-4-2-14(12-21)19(11-16)23-15-3-5-18-17(10-15)20(25-24-18)13-6-8-22-9-7-13/h2-11,23H,1H3,(H,24,25)

AuxInfo 1/1/N:20,2,4,5,3,6,7,10,11,8,9,1,14,12,16,18,13,15,17,19,21,22,25,24,23,26/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;;d3;d2;;;;;d6;s7;s1s2;s8;s6d7;s3d13;s4d8;s9d12;s5d9;s13s14;;t1;s10d11;d19;s15s23;s16s17;s18s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s24;s25;/rC:-2.5953,-1.5024,0;-3.467,-.0074,0;.868,1.5137,0;0,1.0058,0;-3.4699,.9978,0;3.9815,-1.4688,0;2.3314,-2.0049,0;.868,-.4979,0;-1.7349,1.0028,0;4.2921,-2.4248,0;2.642,-2.9609,0;-2.5981,-.5024,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;;-1.732,-.0024,0;-2.6039,1.508,0;2.6938,-.3126,0;-3.4742,3.0055,0;-2.5924,-2.5024,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;-2.6067,2.508,0;-3.899,-.2592,0;.868,2.0137,0;-.4337,1.2545,0;-3.9044,1.2453,0;4.3156,-1.0968,0;1.8425,-1.9002,0;.8677,-.9979,0;-1.3019,1.2527,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-3.7229,2.5718,0;-3.2254,3.4392,0;-3.9079,3.2543,0;2.8483,1.7923,0;-.8646,-1.0012,0;

Duplicates CHEMBL5189805

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189805.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189805.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189805.sdf

Formula	C₂₀H₁₅N₅O
MW	341.37
InChIKey	JCKGQIGGDMBIJK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	4.32178
PSA	86.62
MR	100.075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.41555
PM7_Total_Energy_ev	-3882.57584
PM7_Electronic_Energy_ev	-29955.74296
PM7_Dipole_Debye	5.57272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	354.99
PM7_COSMO_Volue_cubic_ang	399.37
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.117006959314775
OPENEYE_Name	4-methoxy-2-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1Nc2ccc3c(c2)c(n[nH]3)c4ccncc4)OC
Canonical_SMILES	COc1ccc(c(c1)Nc1ccc2c(c1)c(n[nH]2)c1ccncc1)C#N
InChI	1/C20H15N5O/c1-26-16-4-2-14(12-21)19(11-16)23-15-3-5-18-17(10-15)20(25-24-18)13-6-8-22-9-7-13/h2-11,23H,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H15N5O/c1-26-16-4-2-14(12-21)19(11-16)23-15-3-5-18-17(10-15)20(25-24-18)13-6-8-22-9-7-13/h2-11,23H,1H3,(H,24,25)
AuxInfo	1/1/N:20,2,4,5,3,6,7,10,11,8,9,1,14,12,16,18,13,15,17,19,21,22,25,24,23,26/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;;d3;d2;;;;;d6;s7;s1s2;s8;s6d7;s3d13;s4d8;s9d12;s5d9;s13s14;;t1;s10d11;d19;s15s23;s16s17;s18s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s24;s25;/rC:-2.5953,-1.5024,0;-3.467,-.0074,0;.868,1.5137,0;0,1.0058,0;-3.4699,.9978,0;3.9815,-1.4688,0;2.3314,-2.0049,0;.868,-.4979,0;-1.7349,1.0028,0;4.2921,-2.4248,0;2.642,-2.9609,0;-2.5981,-.5024,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;;-1.732,-.0024,0;-2.6039,1.508,0;2.6938,-.3126,0;-3.4742,3.0055,0;-2.5924,-2.5024,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;-2.6067,2.508,0;-3.899,-.2592,0;.868,2.0137,0;-.4337,1.2545,0;-3.9044,1.2453,0;4.3156,-1.0968,0;1.8425,-1.9002,0;.8677,-.9979,0;-1.3019,1.2527,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-3.7229,2.5718,0;-3.2254,3.4392,0;-3.9079,3.2543,0;2.8483,1.7923,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5189805
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189805.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189805.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189805.sdf