CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04546 (4853)

Formula C₁₁H₁₄N₄O₄

MW 266.26

InChIKey DBZQFUNLCALWDY-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 -1.63

logP -0.7938

PSA 126.65

MR 64.8788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.8863

PM7_Total_Energy_ev -3464.871

PM7_Electronic_Energy_ev -23155.06732

PM7_Dipole_Debye 5.57877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 263.98

PM7_COSMO_Volue_cubic_ang 293.44

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -4.3275

PM7_Electronigativity_ev 4.3275

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 2.2527675027066043

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1cnc(c2c1n(cn2)C3C(C(C(O3)CO)O)O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ccnc2N

InChI 1/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)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/c12-10-7-5(1-2-13-10)15(4-14-7)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;s3s5s10;s6;s9s10;s7;s8;s11;s1;s2;s3;s7;s8;s9;s10;s11;s11;s15;s15;s17;s18;s19;/rC:.868,.5079,0;;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;4.0883,2.4672,0;3.1089,2.258,0;4.5869,1.6005,0;3.0029,1.262,0;5.7611,.3028,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;.8674,-2.5037,0;3.9209,.854,0;3.5473,4.1315,0;1.3589,2.259,0;6.432,-.4387,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;4.5452,2.6703,0;3.0565,2.7552,0;4.9913,1.8945,0;2.5139,1.3663,0;6.1318,.6383,0;5.3903,-.0327,0;1.3003,-2.7539,0;.4343,-2.7535,0;3.8818,4.5031,0;1.1092,2.6922,0;6.9208,-.3335,0;

Duplicates DB04546

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04546.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04546.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04546.sdf

Formula	C₁₁H₁₄N₄O₄
MW	266.26
InChIKey	DBZQFUNLCALWDY-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	-1.63
logP	-0.7938
PSA	126.65
MR	64.8788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.8863
PM7_Total_Energy_ev	-3464.871
PM7_Electronic_Energy_ev	-23155.06732
PM7_Dipole_Debye	5.57877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	263.98
PM7_COSMO_Volue_cubic_ang	293.44
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-4.3275
PM7_Electronigativity_ev	4.3275
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	2.2527675027066043
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1cnc(c2c1n(cn2)C3C(C(C(O3)CO)O)O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ccnc2N
InChI	1/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)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/c12-10-7-5(1-2-13-10)15(4-14-7)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;s3s5s10;s6;s9s10;s7;s8;s11;s1;s2;s3;s7;s8;s9;s10;s11;s11;s15;s15;s17;s18;s19;/rC:.868,.5079,0;;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;4.0883,2.4672,0;3.1089,2.258,0;4.5869,1.6005,0;3.0029,1.262,0;5.7611,.3028,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;.8674,-2.5037,0;3.9209,.854,0;3.5473,4.1315,0;1.3589,2.259,0;6.432,-.4387,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;4.5452,2.6703,0;3.0565,2.7552,0;4.9913,1.8945,0;2.5139,1.3663,0;6.1318,.6383,0;5.3903,-.0327,0;1.3003,-2.7539,0;.4343,-2.7535,0;3.8818,4.5031,0;1.1092,2.6922,0;6.9208,-.3335,0;
Duplicates	DB04546
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04546.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04546.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04546.sdf