CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02037_t0 (2290)

Formula C₄H₆N₄O₂

MW 142.12

InChIKey HWSJQFCTYLBBOF-CJVRBMFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.28

logP 0.2146

PSA 118.28

MR 34.8868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.74536

PM7_Total_Energy_ev -1907.35693

PM7_Electronic_Energy_ev -8718.33489

PM7_Dipole_Debye 1.18102

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.078

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 155.07

PM7_COSMO_Volue_cubic_ang 146.8

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 8.078

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -4.2035

PM7_Electronigativity_ev 4.2035

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 2.2802183830171634

OPENEYE_Name 2,5-diaminopyrimidine-4,6-diol

SMILES c1(c(nc(nc1O)N)O)N

Canonical_SMILES Nc1nc(O)c(c(n1)O)N

InChI 1/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)/f/h9-10H,6H2

InChI_3D 1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:16nCCCCNNNNOOHHHHHH/rB:d1;s1;;s2d4;d3s4;s1;s4;s2;s3;s7;s7;s8;s8;s9;s10;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;3.2529,1.8757,0;-.8675,1.5026,0;.8674,-1.4976,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.2543,2.3757,0;3.6852,1.6245,0;-1.2998,1.2513,0;1.3004,-1.7476,0;

Duplicates DB02037_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02037_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02037_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02037_t0.sdf

Formula	C₄H₆N₄O₂
MW	142.12
InChIKey	HWSJQFCTYLBBOF-CJVRBMFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.28
logP	0.2146
PSA	118.28
MR	34.8868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.74536
PM7_Total_Energy_ev	-1907.35693
PM7_Electronic_Energy_ev	-8718.33489
PM7_Dipole_Debye	1.18102
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.078
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	155.07
PM7_COSMO_Volue_cubic_ang	146.8
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	8.078
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-4.2035
PM7_Electronigativity_ev	4.2035
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	2.2802183830171634
OPENEYE_Name	2,5-diaminopyrimidine-4,6-diol
SMILES	c1(c(nc(nc1O)N)O)N
Canonical_SMILES	Nc1nc(O)c(c(n1)O)N
InChI	1/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)/f/h9-10H,6H2
InChI_3D	1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:16nCCCCNNNNOOHHHHHH/rB:d1;s1;;s2d4;d3s4;s1;s4;s2;s3;s7;s7;s8;s8;s9;s10;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;3.2529,1.8757,0;-.8675,1.5026,0;.8674,-1.4976,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.2543,2.3757,0;3.6852,1.6245,0;-1.2998,1.2513,0;1.3004,-1.7476,0;
Duplicates	DB02037_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02037_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02037_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02037_t0.sdf