CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06906_t0 (6231)

Formula C₇H₉N₃O₃

MW 183.17

InChIKey HRRHGLKNOJHIGY-ODDWZGCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 0.5223

PSA 98.33

MR 44.5459

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.80073

PM7_Total_Energy_ev -2425.83849

PM7_Electronic_Energy_ev -12603.85512

PM7_Dipole_Debye 2.80191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.902

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 206.07

PM7_COSMO_Volue_cubic_ang 202.27

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 9.902

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -5.32

PM7_Electronigativity_ev 5.32

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 3.088432998690528

OPENEYE_Name ethyl 2-amino-4-hydroxy-pyrimidine-5-carboxylate

SMILES c1c(c(nc(n1)N)O)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cnc(nc1O)N

InChI 1/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)/f/h11H,8H2

InChI_3D 1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)

AuxInfo 1/1/N:6,7,1,2,3,5,4,10,8,9,12,11,13/F:m/rA:22nCCCCCCCNNNOOOHHHHHHHHH/rB:d1;s2;;s2;;s6;s1d4;d3s4;s4;d5;s3;s5s7;s1;s6;s6;s6;s7;s7;s10;s10;s12;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-1.732,-.0024,0;.8674,-1.4976,0;-.864,-1.5012,0;-.4337,1.2538,0;-2.344,-2.9363,0;-2.8452,-2.0709,0;-3.0273,-2.7542,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;3.2543,2.3757,0;3.6852,1.6245,0;1.3004,-1.7476,0;

Duplicates DB06906_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06906_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06906_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06906_t0.sdf

Formula	C₇H₉N₃O₃
MW	183.17
InChIKey	HRRHGLKNOJHIGY-ODDWZGCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	0.5223
PSA	98.33
MR	44.5459
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.80073
PM7_Total_Energy_ev	-2425.83849
PM7_Electronic_Energy_ev	-12603.85512
PM7_Dipole_Debye	2.80191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.902
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	206.07
PM7_COSMO_Volue_cubic_ang	202.27
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	9.902
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-5.32
PM7_Electronigativity_ev	5.32
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	3.088432998690528
OPENEYE_Name	ethyl 2-amino-4-hydroxy-pyrimidine-5-carboxylate
SMILES	c1c(c(nc(n1)N)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cnc(nc1O)N
InChI	1/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)/f/h11H,8H2
InChI_3D	1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)
AuxInfo	1/1/N:6,7,1,2,3,5,4,10,8,9,12,11,13/F:m/rA:22nCCCCCCCNNNOOOHHHHHHHHH/rB:d1;s2;;s2;;s6;s1d4;d3s4;s4;d5;s3;s5s7;s1;s6;s6;s6;s7;s7;s10;s10;s12;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-1.732,-.0024,0;.8674,-1.4976,0;-.864,-1.5012,0;-.4337,1.2538,0;-2.344,-2.9363,0;-2.8452,-2.0709,0;-3.0273,-2.7542,0;-1.4787,-2.4351,0;-1.9799,-1.5697,0;3.2543,2.3757,0;3.6852,1.6245,0;1.3004,-1.7476,0;
Duplicates	DB06906_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06906_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06906_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06906_t0.sdf