CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04314 (4626)

Formula C₅H₇N₃O

MW 125.13

InChIKey HWPZZUQOWRWFDB-MDVJYLRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.83

logP -0.0563

PSA 60.91

MR 34.1634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.21739

PM7_Total_Energy_ev -1562.521

PM7_Electronic_Energy_ev -7099.23487

PM7_Dipole_Debye 6.4331

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 152.72

PM7_COSMO_Volue_cubic_ang 144.94

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 9.248

PM7_Global_Hardness_ev 4.624

PM7_Global_Softness_ev 0.21626297577854672

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -1.156

PM7_Electrophilicity_ev 2.5403772707612458

OPENEYE_Name 4-amino-1-methyl-pyrimidin-2-one

SMILES c1cn(c(=O)nc1N)C

Canonical_SMILES Cn1ccc(nc1=O)N

InChI 1/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)/f/h6H2

InChI_3D 1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)

AuxInfo 1/1/N:5,1,2,3,4,8,6,7,9/F:m/rA:16nCCCCCNNNOHHHHHHH/rB:d1;s1;;;d3s4;s2s4s5;s3;d4;s1;s2;s5;s5;s5;s8;s8;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;.4344,-1.7476,0;1.3004,-1.7476,0;

Duplicates DB04314

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04314.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04314.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04314.sdf

Formula	C₅H₇N₃O
MW	125.13
InChIKey	HWPZZUQOWRWFDB-MDVJYLRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.83
logP	-0.0563
PSA	60.91
MR	34.1634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.21739
PM7_Total_Energy_ev	-1562.521
PM7_Electronic_Energy_ev	-7099.23487
PM7_Dipole_Debye	6.4331
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	152.72
PM7_COSMO_Volue_cubic_ang	144.94
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	9.248
PM7_Global_Hardness_ev	4.624
PM7_Global_Softness_ev	0.21626297577854672
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-1.156
PM7_Electrophilicity_ev	2.5403772707612458
OPENEYE_Name	4-amino-1-methyl-pyrimidin-2-one
SMILES	c1cn(c(=O)nc1N)C
Canonical_SMILES	Cn1ccc(nc1=O)N
InChI	1/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)/f/h6H2
InChI_3D	1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)
AuxInfo	1/1/N:5,1,2,3,4,8,6,7,9/F:m/rA:16nCCCCCNNNOHHHHHHH/rB:d1;s1;;;d3s4;s2s4s5;s3;d4;s1;s2;s5;s5;s5;s8;s8;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;.4344,-1.7476,0;1.3004,-1.7476,0;
Duplicates	DB04314
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04314.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04314.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04314.sdf