CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101804 (1938)

Formula C₁₄H₁₂N₄O₂

MW 268.27

InChIKey FJINJXZTEKDFRA-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 4

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 1.54

logP 2.6394

PSA 83.81

MR 73.4034

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.24291

PM7_Total_Energy_ev -3213.58158

PM7_Electronic_Energy_ev -20775.79413

PM7_Dipole_Debye 5.51356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 291.86

PM7_COSMO_Volue_cubic_ang 303.07

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 3.2531638964932865

OPENEYE_Name ~{N}-[6-(2-furyl)-1~{H}-pyrazolo[5,4-b]pyridin-3-yl]cyclopropanecarboxamide

SMILES c1cc(oc1)c2ccc3c(n2)[nH]nc3NC(=O)C4CC4

Canonical_SMILES O=C(C1CC1)Nc1n[nH]c2c1ccc(n2)c1ccco1

InChI 1/C14H12N4O2/c19-14(8-3-4-8)16-13-9-5-6-10(11-2-1-7-20-11)15-12(9)17-18-13/h1-2,5-8H,3-4H2,(H2,15,16,17,18,19)/f/h16-17H

InChI_3D 1S/C14H12N4O2/c19-14(8-3-4-8)16-13-9-5-6-10(11-2-1-7-20-11)15-12(9)17-18-13/h1-2,5-8H,3-4H2,(H2,15,16,17,18,19)

AuxInfo 1/1/N:1,4,12,13,2,3,5,14,6,7,8,9,10,11,15,18,17,16,19,20/E:(3,4)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:;d2;s1;d1;s2;s3;d4s7;d6;s6;;;s12;s11s12s13;d7s9;d10;s9s16;s10s11;d11;s5s8;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s17;s18;/rC:-1.9487,-2.7141,0;.868,.5079,0;;-.9696,-2.5031,0;-2.4488,-1.8482,0;1.736,0,0;0,-1.0058,0;-.8653,-1.507,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;5.2823,2.2822,0;4.908,3.2095,0;4.2901,2.421,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.0029,1.262,0;4.6501,.7268,0;-1.784,-1.1006,0;-2.1513,-3.1712,0;.868,1.0079,0;-.4337,.2487,0;-.5975,-2.8371,0;-2.9462,-1.7976,0;5.7714,2.3862,0;5.2999,1.7825,0;4.5739,3.5815,0;5.3323,3.4742,0;3.8488,2.656,0;2.8483,-1.7939,0;2.6683,1.6336,0;

Duplicates CHEMBL101804

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101804.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101804.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101804.sdf

Formula	C₁₄H₁₂N₄O₂
MW	268.27
InChIKey	FJINJXZTEKDFRA-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	4
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	1.54
logP	2.6394
PSA	83.81
MR	73.4034
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.24291
PM7_Total_Energy_ev	-3213.58158
PM7_Electronic_Energy_ev	-20775.79413
PM7_Dipole_Debye	5.51356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	291.86
PM7_COSMO_Volue_cubic_ang	303.07
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	3.2531638964932865
OPENEYE_Name	~{N}-[6-(2-furyl)-1~{H}-pyrazolo[5,4-b]pyridin-3-yl]cyclopropanecarboxamide
SMILES	c1cc(oc1)c2ccc3c(n2)[nH]nc3NC(=O)C4CC4
Canonical_SMILES	O=C(C1CC1)Nc1n[nH]c2c1ccc(n2)c1ccco1
InChI	1/C14H12N4O2/c19-14(8-3-4-8)16-13-9-5-6-10(11-2-1-7-20-11)15-12(9)17-18-13/h1-2,5-8H,3-4H2,(H2,15,16,17,18,19)/f/h16-17H
InChI_3D	1S/C14H12N4O2/c19-14(8-3-4-8)16-13-9-5-6-10(11-2-1-7-20-11)15-12(9)17-18-13/h1-2,5-8H,3-4H2,(H2,15,16,17,18,19)
AuxInfo	1/1/N:1,4,12,13,2,3,5,14,6,7,8,9,10,11,15,18,17,16,19,20/E:(3,4)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:;d2;s1;d1;s2;s3;d4s7;d6;s6;;;s12;s11s12s13;d7s9;d10;s9s16;s10s11;d11;s5s8;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s17;s18;/rC:-1.9487,-2.7141,0;.868,.5079,0;;-.9696,-2.5031,0;-2.4488,-1.8482,0;1.736,0,0;0,-1.0058,0;-.8653,-1.507,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;5.2823,2.2822,0;4.908,3.2095,0;4.2901,2.421,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.0029,1.262,0;4.6501,.7268,0;-1.784,-1.1006,0;-2.1513,-3.1712,0;.868,1.0079,0;-.4337,.2487,0;-.5975,-2.8371,0;-2.9462,-1.7976,0;5.7714,2.3862,0;5.2999,1.7825,0;4.5739,3.5815,0;5.3323,3.4742,0;3.8488,2.656,0;2.8483,-1.7939,0;2.6683,1.6336,0;
Duplicates	CHEMBL101804
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101804.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101804.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101804.sdf