CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01906_t0 (2142)

Formula C₁₁H₈N₆O₃

MW 272.22

InChIKey KNLLRZNGRRRPEW-SWSWPSPXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 0.7777

PSA 140.04

MR 67.8417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.93789

PM7_Total_Energy_ev -3459.60401

PM7_Electronic_Energy_ev -21247.24599

PM7_Dipole_Debye 0.97681

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -1.743

PM7_COSMO_Area_square_ang 270.34

PM7_COSMO_Volue_cubic_ang 279.32

PM7_Electron_Affinity_ev 1.743

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -5.4325

PM7_Electronigativity_ev 5.4325

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 3.9994655441116684

OPENEYE_Name 3-(5-amino-7-hydroxy-triazolo[4,5-d]pyrimidin-2-yl)benzoic acid

SMILES c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O

Canonical_SMILES Nc1nc(O)c2c(n1)nn(n2)c1cccc(c1)C(=O)O

InChI 1/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)/f/h18-19H,12H2

InChI_3D 1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,11,10,17,13,15,12,14,16,19,18,20/E:(19,20)/F:1,2,3,4,5,7,6,8,9,11,10,17,13,15,12,14,16,19,20,18/rA:28nCCCCCCCCCCCNNNNNNOOOHHHHHHHH/rB:d1;s1;;s2d4;;d3s4;s6;s6;;s5;d6;s8d10;d8;d9s10;s7s12s14;s10;d11;s9;s11;s1;s2;s3;s4;s17;s17;s19;s20;/rC:4.9308,-1.8789,0;5.4282,-1.0113,0;3.9256,-1.8789,0;3.9254,-.1439,0;4.9306,-.1439,0;.868,-.5079,0;3.4178,-1.0114,0;.868,-1.515,0;;-.868,-1.5137,0;5.4319,.7215,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;6.4319,.7201,0;0,1,0;4.9331,1.5882,0;5.1814,-2.3115,0;5.9282,-1.0113,0;3.6769,-2.3127,0;3.6767,.2898,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;5.1837,2.0209,0;

Duplicates DB01906_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01906_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01906_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01906_t0.sdf

Formula	C₁₁H₈N₆O₃
MW	272.22
InChIKey	KNLLRZNGRRRPEW-SWSWPSPXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	0.7777
PSA	140.04
MR	67.8417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.93789
PM7_Total_Energy_ev	-3459.60401
PM7_Electronic_Energy_ev	-21247.24599
PM7_Dipole_Debye	0.97681
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-1.743
PM7_COSMO_Area_square_ang	270.34
PM7_COSMO_Volue_cubic_ang	279.32
PM7_Electron_Affinity_ev	1.743
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-5.4325
PM7_Electronigativity_ev	5.4325
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	3.9994655441116684
OPENEYE_Name	3-(5-amino-7-hydroxy-triazolo[4,5-d]pyrimidin-2-yl)benzoic acid
SMILES	c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O
Canonical_SMILES	Nc1nc(O)c2c(n1)nn(n2)c1cccc(c1)C(=O)O
InChI	1/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)/f/h18-19H,12H2
InChI_3D	1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,11,10,17,13,15,12,14,16,19,18,20/E:(19,20)/F:1,2,3,4,5,7,6,8,9,11,10,17,13,15,12,14,16,19,20,18/rA:28nCCCCCCCCCCCNNNNNNOOOHHHHHHHH/rB:d1;s1;;s2d4;;d3s4;s6;s6;;s5;d6;s8d10;d8;d9s10;s7s12s14;s10;d11;s9;s11;s1;s2;s3;s4;s17;s17;s19;s20;/rC:4.9308,-1.8789,0;5.4282,-1.0113,0;3.9256,-1.8789,0;3.9254,-.1439,0;4.9306,-.1439,0;.868,-.5079,0;3.4178,-1.0114,0;.868,-1.515,0;;-.868,-1.5137,0;5.4319,.7215,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;6.4319,.7201,0;0,1,0;4.9331,1.5882,0;5.1814,-2.3115,0;5.9282,-1.0113,0;3.6769,-2.3127,0;3.6767,.2898,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;5.1837,2.0209,0;
Duplicates	DB01906_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01906_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01906_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01906_t0.sdf