CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03792 (4080)

Formula C₄H₅N₃O₂

MW 127.1

InChIKey BISHACNKZIBDFM-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.85

logP -0.7734

PSA 91.74

MR 32.0878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.59755

PM7_Total_Energy_ev -1708.50857

PM7_Electronic_Energy_ev -7265.78195

PM7_Dipole_Debye 4.52037

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 143.08

PM7_COSMO_Volue_cubic_ang 133.74

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.4625

PM7_Electronigativity_ev 4.4625

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.4437239231807584

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

SMILES c1c(c(=O)[nH]c(=O)[nH]1)N

Canonical_SMILES Nc1c[nH]c(=O)[nH]c1=O

InChI 1/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)/f/h6-7H

InChI_3D 1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9/F:m/rA:14nCCCCNNNOOHHHHH/rB:d1;s2;;s1s4;s3s4;s2;d3;d4;s1;s5;s6;s7;s7;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;-1.2987,-.2518,0;

Duplicates DB03792

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03792.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03792.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03792.sdf

Formula	C₄H₅N₃O₂
MW	127.1
InChIKey	BISHACNKZIBDFM-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.85
logP	-0.7734
PSA	91.74
MR	32.0878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.59755
PM7_Total_Energy_ev	-1708.50857
PM7_Electronic_Energy_ev	-7265.78195
PM7_Dipole_Debye	4.52037
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	143.08
PM7_COSMO_Volue_cubic_ang	133.74
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.4625
PM7_Electronigativity_ev	4.4625
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.4437239231807584
OPENEYE_Name	5-amino-1~{H}-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)[nH]1)N
Canonical_SMILES	Nc1c[nH]c(=O)[nH]c1=O
InChI	1/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)/f/h6-7H
InChI_3D	1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9/F:m/rA:14nCCCCNNNOOHHHHH/rB:d1;s2;;s1s4;s3s4;s2;d3;d4;s1;s5;s6;s7;s7;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;-.8646,-1.0012,0;-1.2987,-.2518,0;
Duplicates	DB03792
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03792.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03792.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03792.sdf