CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186062 (2527885)

Formula C₂₀H₁₇N₅O

MW 343.39

InChIKey YLOYXGAZLBJFMU-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

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 3.16

logP 4.1102

PSA 71.84

MR 102.548

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.86506

PM7_Total_Energy_ev -3909.90166

PM7_Electronic_Energy_ev -29530.25306

PM7_Dipole_Debye 2.08209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.029

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 371.97

PM7_COSMO_Volue_cubic_ang 402.67

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.029

PM7_Energy_Gap_ev 7.077

PM7_Global_Hardness_ev 3.5385

PM7_Global_Softness_ev 0.2826056238519147

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -0.884625

PM7_Electrophilicity_ev 2.8493133036597427

OPENEYE_Name ~{N}-(5-anilino-1-methyl-pyrazolo[3,4-c]pyridin-3-yl)benzamide

SMILES c1ccc(cc1)C(=O)Nc2c3cc(ncc3n(n2)C)Nc4ccccc4

Canonical_SMILES O=C(c1ccccc1)Nc1nn(c2c1cc(nc2)Nc1ccccc1)C

InChI 1/C20H17N5O/c1-25-17-13-21-18(22-15-10-6-3-7-11-15)12-16(17)19(24-25)23-20(26)14-8-4-2-5-9-14/h2-13H,1H3,(H,21,22)(H,23,24,26)/f/h22-23H

InChI_3D 1S/C20H17N5O/c1-25-17-13-21-18(22-15-10-6-3-7-11-15)12-16(17)19(24-25)23-20(26)14-8-4-2-5-9-14/h2-13H,1H3,(H,21,22)(H,23,24,26)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,12,14,16,13,15,17,18,19,21,24,25,22,23,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;d7s8;d12s13;d9s10;s11;s13;s14;;s12d17;d18;s15s20s22;s16s17;s18s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s24;s25;/rC:4.9114,4.333,0;-3.4702,-1.0153,0;3.9326,4.1279,0;5.5827,3.5917,0;-2.6041,-1.5153,0;-3.476,-.0153,0;3.6219,3.1719,0;5.272,2.6357,0;-1.735,-1.0102,0;-2.6069,.4898,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;4.2901,2.421,0;1.736,-1.0071,0;-1.732,-.005,0;;2.6938,.311,0;3.981,1.4699,0;3.0028,-2.2695,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;-.8675,.4975,0;3.0029,1.262,0;4.6501,.7268,0;5.0659,4.8085,0;-3.9025,-1.2666,0;3.5986,4.5,0;6.0716,3.6964,0;-2.6034,-2.0153,0;-3.9101,.2328,0;3.1325,3.0694,0;5.6076,2.2651,0;-1.302,-1.2602,0;-2.6098,.9898,0;.868,1.0079,0;.8677,-2.0037,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-.8689,.9975,0;2.6683,1.6336,0;

Duplicates CHEMBL5186062

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186062.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186062.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186062.sdf

Formula	C₂₀H₁₇N₅O
MW	343.39
InChIKey	YLOYXGAZLBJFMU-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
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	3.16
logP	4.1102
PSA	71.84
MR	102.548
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.86506
PM7_Total_Energy_ev	-3909.90166
PM7_Electronic_Energy_ev	-29530.25306
PM7_Dipole_Debye	2.08209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.029
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	371.97
PM7_COSMO_Volue_cubic_ang	402.67
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.029
PM7_Energy_Gap_ev	7.077
PM7_Global_Hardness_ev	3.5385
PM7_Global_Softness_ev	0.2826056238519147
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-0.884625
PM7_Electrophilicity_ev	2.8493133036597427
OPENEYE_Name	~{N}-(5-anilino-1-methyl-pyrazolo[3,4-c]pyridin-3-yl)benzamide
SMILES	c1ccc(cc1)C(=O)Nc2c3cc(ncc3n(n2)C)Nc4ccccc4
Canonical_SMILES	O=C(c1ccccc1)Nc1nn(c2c1cc(nc2)Nc1ccccc1)C
InChI	1/C20H17N5O/c1-25-17-13-21-18(22-15-10-6-3-7-11-15)12-16(17)19(24-25)23-20(26)14-8-4-2-5-9-14/h2-13H,1H3,(H,21,22)(H,23,24,26)/f/h22-23H
InChI_3D	1S/C20H17N5O/c1-25-17-13-21-18(22-15-10-6-3-7-11-15)12-16(17)19(24-25)23-20(26)14-8-4-2-5-9-14/h2-13H,1H3,(H,21,22)(H,23,24,26)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,12,14,16,13,15,17,18,19,21,24,25,22,23,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;d7s8;d12s13;d9s10;s11;s13;s14;;s12d17;d18;s15s20s22;s16s17;s18s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s24;s25;/rC:4.9114,4.333,0;-3.4702,-1.0153,0;3.9326,4.1279,0;5.5827,3.5917,0;-2.6041,-1.5153,0;-3.476,-.0153,0;3.6219,3.1719,0;5.272,2.6357,0;-1.735,-1.0102,0;-2.6069,.4898,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;4.2901,2.421,0;1.736,-1.0071,0;-1.732,-.005,0;;2.6938,.311,0;3.981,1.4699,0;3.0028,-2.2695,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;-.8675,.4975,0;3.0029,1.262,0;4.6501,.7268,0;5.0659,4.8085,0;-3.9025,-1.2666,0;3.5986,4.5,0;6.0716,3.6964,0;-2.6034,-2.0153,0;-3.9101,.2328,0;3.1325,3.0694,0;5.6076,2.2651,0;-1.302,-1.2602,0;-2.6098,.9898,0;.868,1.0079,0;.8677,-2.0037,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-.8689,.9975,0;2.6683,1.6336,0;
Duplicates	CHEMBL5186062
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186062.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186062.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186062.sdf