CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01906_t1 (2143)

Formula C₁₁H₇N₆O₃

MW 271.21

InChIKey KNLLRZNGRRRPEW-FTYSSHQBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 0.3654

PSA 139.78

MR 68.6444

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.98327

PM7_Total_Energy_ev -3448.10114

PM7_Electronic_Energy_ev -20939.57291

PM7_Dipole_Debye 24.57362

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.233

PM7_LUMO_Energy_ev 1.337

PM7_COSMO_Area_square_ang 268.24

PM7_COSMO_Volue_cubic_ang 278.64

PM7_Electron_Affinity_ev -1.337

PM7_Ionization_Energy_ev 5.233

PM7_Energy_Gap_ev 6.57

PM7_Global_Hardness_ev 3.285

PM7_Global_Softness_ev 0.30441400304414

PM7_Chemical_Potential_ev -1.948

PM7_Electronigativity_ev 1.948

PM7_Back_Donation_Energy_ev -0.82125

PM7_Electrophilicity_ev 0.5775805175038051

OPENEYE_Name 3-(5-amino-7-oxo-6~{H}-triazolo[4,5-d]pyrimidin-2-yl)benzoate

SMILES c1cc(cc(c1)n2nc3c(n2)nc([nH]c3=O)N)C(=O)[O-]

Canonical_SMILES Nc1[nH]c(=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)/p-1/fC11H7N6O3/h14H,12H2/q-1

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:m/E:m/rA:27nCCCCCCCCCCCNNNNNNOOO-HHHHHHH/rB:d1;s1;;s2d4;;d3s4;s6;s6;;s5;d6;s8d10;d8;s9s10;s7s12s14;s10;d11;d9;s11;s1;s2;s3;s4;s15;s17;s17;/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;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB01906_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01906_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01906_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01906_t1.sdf

Formula	C₁₁H₇N₆O₃
MW	271.21
InChIKey	KNLLRZNGRRRPEW-FTYSSHQBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	0.3654
PSA	139.78
MR	68.6444
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.98327
PM7_Total_Energy_ev	-3448.10114
PM7_Electronic_Energy_ev	-20939.57291
PM7_Dipole_Debye	24.57362
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.233
PM7_LUMO_Energy_ev	1.337
PM7_COSMO_Area_square_ang	268.24
PM7_COSMO_Volue_cubic_ang	278.64
PM7_Electron_Affinity_ev	-1.337
PM7_Ionization_Energy_ev	5.233
PM7_Energy_Gap_ev	6.57
PM7_Global_Hardness_ev	3.285
PM7_Global_Softness_ev	0.30441400304414
PM7_Chemical_Potential_ev	-1.948
PM7_Electronigativity_ev	1.948
PM7_Back_Donation_Energy_ev	-0.82125
PM7_Electrophilicity_ev	0.5775805175038051
OPENEYE_Name	3-(5-amino-7-oxo-6~{H}-triazolo[4,5-d]pyrimidin-2-yl)benzoate
SMILES	c1cc(cc(c1)n2nc3c(n2)nc([nH]c3=O)N)C(=O)[O-]
Canonical_SMILES	Nc1[nH]c(=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)/p-1/fC11H7N6O3/h14H,12H2/q-1
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:m/E:m/rA:27nCCCCCCCCCCCNNNNNNOOO-HHHHHHH/rB:d1;s1;;s2d4;;d3s4;s6;s6;;s5;d6;s8d10;d8;s9s10;s7s12s14;s10;d11;d9;s11;s1;s2;s3;s4;s15;s17;s17;/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;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB01906_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01906_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01906_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01906_t1.sdf