CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08398 (7999)

Formula C₁₃H₁₂N₄

MW 224.26

InChIKey UQVKZNNCIHJZLS-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

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 2.27

logP 2.7987

PSA 56.73

MR 68.6304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.85746

PM7_Total_Energy_ev -2501.88301

PM7_Electronic_Energy_ev -16006.04613

PM7_Dipole_Debye 7.50771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 252.58

PM7_COSMO_Volue_cubic_ang 266.79

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.554608011049724

OPENEYE_Name 1-methyl-6-phenyl-imidazo[4,5-b]pyridin-2-amine

SMILES c1ccc(cc1)c2cc3c(nc2)nc(n3C)N

Canonical_SMILES Cn1c(N)nc2c1cc(cn2)c1ccccc1

InChI 1/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)/f/h14H2

InChI_3D 1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,9,10,11,12,17,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d10;;;d7s11;s11d12;s10s12s13;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s17;s17;/rC:-2.6115,2.5034,0;-1.7483,3.0084,0;-2.6114,1.5034,0;-.8763,2.5084,0;-1.7395,1.0033,0;.868,1.5137,0;;-.8675,1.5033,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;3.0029,2.2678,0;.868,-.4979,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-3.0452,2.7521,0;-1.7505,3.5084,0;-3.0441,1.2527,0;-.4448,2.7609,0;-1.7395,.5033,0;.868,2.0137,0;-.4327,-.2506,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;4.5358,.9353,0;4.5358,.0693,0;

Duplicates DB08398

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08398.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08398.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08398.sdf

Formula	C₁₃H₁₂N₄
MW	224.26
InChIKey	UQVKZNNCIHJZLS-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
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	2.27
logP	2.7987
PSA	56.73
MR	68.6304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.85746
PM7_Total_Energy_ev	-2501.88301
PM7_Electronic_Energy_ev	-16006.04613
PM7_Dipole_Debye	7.50771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	252.58
PM7_COSMO_Volue_cubic_ang	266.79
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.554608011049724
OPENEYE_Name	1-methyl-6-phenyl-imidazo[4,5-b]pyridin-2-amine
SMILES	c1ccc(cc1)c2cc3c(nc2)nc(n3C)N
Canonical_SMILES	Cn1c(N)nc2c1cc(cn2)c1ccccc1
InChI	1/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)/f/h14H2
InChI_3D	1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,9,10,11,12,17,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d10;;;d7s11;s11d12;s10s12s13;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s17;s17;/rC:-2.6115,2.5034,0;-1.7483,3.0084,0;-2.6114,1.5034,0;-.8763,2.5084,0;-1.7395,1.0033,0;.868,1.5137,0;;-.8675,1.5033,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;3.0029,2.2678,0;.868,-.4979,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-3.0452,2.7521,0;-1.7505,3.5084,0;-3.0441,1.2527,0;-.4448,2.7609,0;-1.7395,.5033,0;.868,2.0137,0;-.4327,-.2506,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;4.5358,.9353,0;4.5358,.0693,0;
Duplicates	DB08398
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08398.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08398.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08398.sdf