CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04218_p0 (4528)

Formula C₁₁H₁₄N₄O₄

MW 266.26

InChIKey NVUDDRWKCUAERS-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP -0.7938

PSA 126.65

MR 64.8788

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.64612

PM7_Total_Energy_ev -3464.87309

PM7_Electronic_Energy_ev -23194.17274

PM7_Dipole_Debye 4.72939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 264.46

PM7_COSMO_Volue_cubic_ang 293.66

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -4.421

PM7_Electronigativity_ev 4.421

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 2.3086748169147175

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1cnc2c(c1N)ncn2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nccc2N

InChI 1/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/f/h12H2

InChI_3D 1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1

AuxInfo 1/1/N:1,2,11,3,5,9,4,7,8,6,10,15,12,13,14,19,17,18,16/F:m/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:d1;;;s1d4;s4;;s7;s7;s8;s9;s2d6;d3s4;s3s6s10;s5;s9s10;s7;s8;s11;s1;s2;s3;s7;s8;s9;s10;s11;s11;s15;s15;s17;s18;s19;/rC:;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;1.736,-1.0071,0;2.833,-3.8825,0;3.5023,-3.1376,0;1.9201,-3.4743,0;3.0028,-2.2695,0;.2075,-3.1146,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.5079,0;2.0203,-2.479,0;4.2489,-4.9109,0;4.9187,-2.1098,0;-.7712,-2.9091,0;-.4337,.2487,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.5826,-4.3153,0;3.837,-3.5091,0;1.7658,-3.9499,0;3.4597,-2.0664,0;.1047,-3.604,0;.3103,-2.6253,0;1.301,1.7579,0;.435,1.7579,0;4.1967,-5.4082,0;5.3754,-2.3134,0;-1.1048,-3.2815,0;

Duplicates DB04218_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04218_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04218_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04218_p0.sdf

Formula	C₁₁H₁₄N₄O₄
MW	266.26
InChIKey	NVUDDRWKCUAERS-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	-0.7938
PSA	126.65
MR	64.8788
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.64612
PM7_Total_Energy_ev	-3464.87309
PM7_Electronic_Energy_ev	-23194.17274
PM7_Dipole_Debye	4.72939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	264.46
PM7_COSMO_Volue_cubic_ang	293.66
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-4.421
PM7_Electronigativity_ev	4.421
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	2.3086748169147175
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1cnc2c(c1N)ncn2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nccc2N
InChI	1/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/f/h12H2
InChI_3D	1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
AuxInfo	1/1/N:1,2,11,3,5,9,4,7,8,6,10,15,12,13,14,19,17,18,16/F:m/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:d1;;;s1d4;s4;;s7;s7;s8;s9;s2d6;d3s4;s3s6s10;s5;s9s10;s7;s8;s11;s1;s2;s3;s7;s8;s9;s10;s11;s11;s15;s15;s17;s18;s19;/rC:;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;1.736,-1.0071,0;2.833,-3.8825,0;3.5023,-3.1376,0;1.9201,-3.4743,0;3.0028,-2.2695,0;.2075,-3.1146,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.5079,0;2.0203,-2.479,0;4.2489,-4.9109,0;4.9187,-2.1098,0;-.7712,-2.9091,0;-.4337,.2487,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.5826,-4.3153,0;3.837,-3.5091,0;1.7658,-3.9499,0;3.4597,-2.0664,0;.1047,-3.604,0;.3103,-2.6253,0;1.301,1.7579,0;.435,1.7579,0;4.1967,-5.4082,0;5.3754,-2.3134,0;-1.1048,-3.2815,0;
Duplicates	DB04218_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04218_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04218_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04218_p0.sdf