CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16964 (6038)

Formula C₅H₆N₂O₃

MW 142.11

InChIKey JDBGXEHEIRGOBU-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.23

logP -1.4445

PSA 85.95

MR 33.8112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.62579

PM7_Total_Energy_ev -1954.03333

PM7_Electronic_Energy_ev -8652.40314

PM7_Dipole_Debye 3.17176

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 157.91

PM7_COSMO_Volue_cubic_ang 151.44

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 9.277

PM7_Global_Hardness_ev 4.6385

PM7_Global_Softness_ev 0.21558693543171284

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -1.159625

PM7_Electrophilicity_ev 2.936636870755632

OPENEYE_Name 5-(hydroxymethyl)-1~{H}-pyrimidine-2,4-dione

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

Canonical_SMILES OCc1c[nH]c(=O)[nH]c1=O

InChI 1/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)/f/h6-7H

InChI_3D 1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)

AuxInfo 1/1/N:1,5,2,3,4,6,7,10,8,9/F:m/rA:16nCCCCCNNOOOHHHHHH/rB:d1;s2;;s2;s1s4;s3s4;d3;d4;s5;s1;s5;s5;s6;s7;s10;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.7307,-1.0024,0;-.4337,1.2538,0;-.6147,-.9339,0;-1.1159,-.0685,0;.8674,2.0126,0;2.1675,-.2506,0;-1.73,-1.5024,0;

Duplicates ChEBI16964

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16964.sdf

Formula	C₅H₆N₂O₃
MW	142.11
InChIKey	JDBGXEHEIRGOBU-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.23
logP	-1.4445
PSA	85.95
MR	33.8112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.62579
PM7_Total_Energy_ev	-1954.03333
PM7_Electronic_Energy_ev	-8652.40314
PM7_Dipole_Debye	3.17176
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	157.91
PM7_COSMO_Volue_cubic_ang	151.44
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	9.277
PM7_Global_Hardness_ev	4.6385
PM7_Global_Softness_ev	0.21558693543171284
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-1.159625
PM7_Electrophilicity_ev	2.936636870755632
OPENEYE_Name	5-(hydroxymethyl)-1~{H}-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)[nH]1)CO
Canonical_SMILES	OCc1c[nH]c(=O)[nH]c1=O
InChI	1/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)/f/h6-7H
InChI_3D	1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
AuxInfo	1/1/N:1,5,2,3,4,6,7,10,8,9/F:m/rA:16nCCCCCNNOOOHHHHHH/rB:d1;s2;;s2;s1s4;s3s4;d3;d4;s5;s1;s5;s5;s6;s7;s10;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.7307,-1.0024,0;-.4337,1.2538,0;-.6147,-.9339,0;-1.1159,-.0685,0;.8674,2.0126,0;2.1675,-.2506,0;-1.73,-1.5024,0;
Duplicates	ChEBI16964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16964.sdf