CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194111 (2536685)

Formula C₈H₁₀N₄

MW 162.19

InChIKey XJMMDEAXMWKQMW-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.6146

PSA 56.73

MR 48.0014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.54679

PM7_Total_Energy_ev -1861.38168

PM7_Electronic_Energy_ev -10472.4913

PM7_Dipole_Debye 3.68874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 191.18

PM7_COSMO_Volue_cubic_ang 195.24

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -4.4365

PM7_Electronigativity_ev 4.4365

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 2.3591672360062326

OPENEYE_Name 3-ethylimidazo[4,5-b]pyridin-2-amine

SMILES c1cc2c(nc1)n(c(n2)N)CC

Canonical_SMILES CCn1c(N)nc2c1nccc2

InChI 1/C8H10N4/c1-2-12-7-6(11-8(12)9)4-3-5-10-7/h3-5H,2H2,1H3,(H2,9,11)/f/h9H2

InChI_3D 1S/C8H10N4/c1-2-12-7-6(11-8(12)9)4-3-5-10-7/h3-5H,2H2,1H3,(H2,9,11)

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,12,9,10,11/F:m/rA:22nCCCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;s2;d4;;;s7;d3s5;s4d6;s5s6s8;s6;s1;s2;s3;s7;s7;s7;s8;s8;s12;s12;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.7873,-3.0661,0;2.8362,-3.375,0;3.4662,-3.6961,0;2.5272,-2.424,0;3.4783,-2.115,0;4.5358,-.0705,0;4.5358,-.9365,0;

Duplicates CHEMBL5194111

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194111.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194111.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194111.sdf

Formula	C₈H₁₀N₄
MW	162.19
InChIKey	XJMMDEAXMWKQMW-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.6146
PSA	56.73
MR	48.0014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.54679
PM7_Total_Energy_ev	-1861.38168
PM7_Electronic_Energy_ev	-10472.4913
PM7_Dipole_Debye	3.68874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	191.18
PM7_COSMO_Volue_cubic_ang	195.24
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-4.4365
PM7_Electronigativity_ev	4.4365
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	2.3591672360062326
OPENEYE_Name	3-ethylimidazo[4,5-b]pyridin-2-amine
SMILES	c1cc2c(nc1)n(c(n2)N)CC
Canonical_SMILES	CCn1c(N)nc2c1nccc2
InChI	1/C8H10N4/c1-2-12-7-6(11-8(12)9)4-3-5-10-7/h3-5H,2H2,1H3,(H2,9,11)/f/h9H2
InChI_3D	1S/C8H10N4/c1-2-12-7-6(11-8(12)9)4-3-5-10-7/h3-5H,2H2,1H3,(H2,9,11)
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,12,9,10,11/F:m/rA:22nCCCCCCCCNNNNHHHHHHHHHH/rB:d1;s1;s2;d4;;;s7;d3s5;s4d6;s5s6s8;s6;s1;s2;s3;s7;s7;s7;s8;s8;s12;s12;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.7873,-3.0661,0;2.8362,-3.375,0;3.4662,-3.6961,0;2.5272,-2.424,0;3.4783,-2.115,0;4.5358,-.0705,0;4.5358,-.9365,0;
Duplicates	CHEMBL5194111
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194111.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194111.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194111.sdf