CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04103 (4402)

Formula C₅H₈N₃O

MW 126.14

InChIKey UPHQQDZIRIHPHU-GUMDCMASNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.32

logP 0.1579

PSA 63.81

MR 35.1261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.95513

PM7_Total_Energy_ev -1569.50133

PM7_Electronic_Energy_ev -7406.66848

PM7_Dipole_Debye 5.12318

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.419

PM7_LUMO_Energy_ev -5.219

PM7_COSMO_Area_square_ang 152.18

PM7_COSMO_Volue_cubic_ang 146.64

PM7_Electron_Affinity_ev 5.219

PM7_Ionization_Energy_ev 14.419

PM7_Energy_Gap_ev 9.2

PM7_Global_Hardness_ev 4.6

PM7_Global_Softness_ev 0.21739130434782608

PM7_Chemical_Potential_ev -9.819

PM7_Electronigativity_ev 9.819

PM7_Back_Donation_Energy_ev -1.15

PM7_Electrophilicity_ev 10.479647934782609

OPENEYE_Name 4-amino-3-methyl-1~{H}-pyrimidin-3-ium-2-one

SMILES c1c[nH]c(=O)[n+](c1N)C

Canonical_SMILES Cn1c(N)cc[nH]c1=O

InChI 1/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,1H3,(H2,6,7,9)/p+1/fC5H8N3O/h7H,6H2/q+1

InChI_3D 1S/C5H8N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,1H3,(H3,6,7,9)

AuxInfo 1/6/N:5,1,2,3,4,8,6,7,9/F:m/rA:17nCCCCCNN+NOHHHHHHHH/rB:d1;s1;;;s2s4;d3s4s5;s3;d4;s1;s2;s5;s5;s5;s6;s8;s8;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;.8674,2.0126,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates DB04103

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04103.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04103.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04103.sdf

Formula	C₅H₈N₃O
MW	126.14
InChIKey	UPHQQDZIRIHPHU-GUMDCMASNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.32
logP	0.1579
PSA	63.81
MR	35.1261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.95513
PM7_Total_Energy_ev	-1569.50133
PM7_Electronic_Energy_ev	-7406.66848
PM7_Dipole_Debye	5.12318
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.419
PM7_LUMO_Energy_ev	-5.219
PM7_COSMO_Area_square_ang	152.18
PM7_COSMO_Volue_cubic_ang	146.64
PM7_Electron_Affinity_ev	5.219
PM7_Ionization_Energy_ev	14.419
PM7_Energy_Gap_ev	9.2
PM7_Global_Hardness_ev	4.6
PM7_Global_Softness_ev	0.21739130434782608
PM7_Chemical_Potential_ev	-9.819
PM7_Electronigativity_ev	9.819
PM7_Back_Donation_Energy_ev	-1.15
PM7_Electrophilicity_ev	10.479647934782609
OPENEYE_Name	4-amino-3-methyl-1~{H}-pyrimidin-3-ium-2-one
SMILES	c1c[nH]c(=O)[n+](c1N)C
Canonical_SMILES	Cn1c(N)cc[nH]c1=O
InChI	1/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,1H3,(H2,6,7,9)/p+1/fC5H8N3O/h7H,6H2/q+1
InChI_3D	1S/C5H8N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,1H3,(H3,6,7,9)
AuxInfo	1/6/N:5,1,2,3,4,8,6,7,9/F:m/rA:17nCCCCCNN+NOHHHHHHHH/rB:d1;s1;;;s2s4;d3s4s5;s3;d4;s1;s2;s5;s5;s5;s6;s8;s8;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;.8674,2.0126,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	DB04103
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04103.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04103.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04103.sdf