CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06898 (6221)

Formula C₁₃H₁₂N₄O

MW 240.26

InChIKey UGJXOCBVCWTJFP-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.5043

PSA 76.96

MR 70.6534

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.4032

PM7_Total_Energy_ev -2797.31096

PM7_Electronic_Energy_ev -17743.97892

PM7_Dipole_Debye 6.82392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 262.05

PM7_COSMO_Volue_cubic_ang 277.94

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -4.5455

PM7_Electronigativity_ev 4.5455

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 2.54986674688387

OPENEYE_Name 4-(2-amino-1-methyl-imidazo[4,5-b]pyridin-6-yl)phenol

SMILES c1cc(ccc1c2cc3c(nc2)nc(n3C)N)O

Canonical_SMILES Oc1ccc(cc1)c1cnc2c(c1)n(C)c(n2)N

InChI 1/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)/f/h14H2

InChI_3D 1S/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,10,9,11,12,17,14,15,16,18/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6s7;s5;s3d4;d9;;;d6s11;s11d12;s9s12s13;s12;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s17;s17;s18;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.868,1.5137,0;;-.8675,1.5033,0;0,1.0058,0;1.736,1.0058,0;-2.6115,2.5034,0;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;-3.4789,3.0009,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.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;-3.9112,2.7496,0;

Duplicates DB06898

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06898.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06898.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06898.sdf

Formula	C₁₃H₁₂N₄O
MW	240.26
InChIKey	UGJXOCBVCWTJFP-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.5043
PSA	76.96
MR	70.6534
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.4032
PM7_Total_Energy_ev	-2797.31096
PM7_Electronic_Energy_ev	-17743.97892
PM7_Dipole_Debye	6.82392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	262.05
PM7_COSMO_Volue_cubic_ang	277.94
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-4.5455
PM7_Electronigativity_ev	4.5455
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	2.54986674688387
OPENEYE_Name	4-(2-amino-1-methyl-imidazo[4,5-b]pyridin-6-yl)phenol
SMILES	c1cc(ccc1c2cc3c(nc2)nc(n3C)N)O
Canonical_SMILES	Oc1ccc(cc1)c1cnc2c(c1)n(C)c(n2)N
InChI	1/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)/f/h14H2
InChI_3D	1S/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,10,9,11,12,17,14,15,16,18/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6s7;s5;s3d4;d9;;;d6s11;s11d12;s9s12s13;s12;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s17;s17;s18;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.868,1.5137,0;;-.8675,1.5033,0;0,1.0058,0;1.736,1.0058,0;-2.6115,2.5034,0;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;-3.4789,3.0009,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.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;-3.9112,2.7496,0;
Duplicates	DB06898
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06898.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06898.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06898.sdf