CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03826 (4117)

Formula C₄H₆N₄O₂

MW 142.12

InChIKey BBTNLADSUVOPPN-XYLBUJMFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.25

logP -0.61

PSA 117.76

MR 36.4922

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.7768

PM7_Total_Energy_ev -1908.00738

PM7_Electronic_Energy_ev -8742.63181

PM7_Dipole_Debye 5.72557

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.816

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 154.48

PM7_COSMO_Volue_cubic_ang 147.6

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 7.816

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -3.923

PM7_Electronigativity_ev 3.923

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 1.9766155920883637

OPENEYE_Name 5,6-diamino-1~{H}-pyrimidine-2,4-dione

SMILES c1(c([nH]c(=O)[nH]c1=O)N)N

Canonical_SMILES Nc1[nH]c(=O)[nH]c(=O)c1N

InChI 1/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)/f/h7-8H,6H2

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

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10/F:m/rA:16nCCCCNNNNOOHHHHHH/rB:d1;s1;;s2s4;s3s4;s1;s2;d3;d4;s5;s6;s7;s7;s8;s8;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.8689,2.0026,0;-1.2998,1.2513,0;

Duplicates DB03826

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03826.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03826.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03826.sdf

Formula	C₄H₆N₄O₂
MW	142.12
InChIKey	BBTNLADSUVOPPN-XYLBUJMFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.25
logP	-0.61
PSA	117.76
MR	36.4922
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.7768
PM7_Total_Energy_ev	-1908.00738
PM7_Electronic_Energy_ev	-8742.63181
PM7_Dipole_Debye	5.72557
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.816
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	154.48
PM7_COSMO_Volue_cubic_ang	147.6
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	7.816
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-3.923
PM7_Electronigativity_ev	3.923
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	1.9766155920883637
OPENEYE_Name	5,6-diamino-1~{H}-pyrimidine-2,4-dione
SMILES	c1(c([nH]c(=O)[nH]c1=O)N)N
Canonical_SMILES	Nc1[nH]c(=O)[nH]c(=O)c1N
InChI	1/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)/f/h7-8H,6H2
InChI_3D	1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10/F:m/rA:16nCCCCNNNNOOHHHHHH/rB:d1;s1;;s2s4;s3s4;s1;s2;d3;d4;s5;s6;s7;s7;s8;s8;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;-1.2987,-.2518,0;-.8689,2.0026,0;-1.2998,1.2513,0;
Duplicates	DB03826
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03826.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03826.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03826.sdf