CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02262 (2522)

Formula C₅H₄N₂O₄

MW 156.1

InChIKey PXQPEWDEAKTCGB-BZTMKREHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.98

logP -1.2386

PSA 103.02

MR 34.6427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.86686

PM7_Total_Energy_ev -2222.36631

PM7_Electronic_Energy_ev -9780.18042

PM7_Dipole_Debye 3.58289

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.512

PM7_LUMO_Energy_ev -1.713

PM7_COSMO_Area_square_ang 161.87

PM7_COSMO_Volue_cubic_ang 155.27

PM7_Electron_Affinity_ev 1.713

PM7_Ionization_Energy_ev 10.512

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -6.1125

PM7_Electronigativity_ev 6.1125

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 4.246238919195363

OPENEYE_Name 2,4-dioxo-1~{H}-pyrimidine-6-carboxylic acid

SMILES c1c([nH]c(=O)[nH]c1=O)C(=O)O

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

InChI 1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H

InChI_3D 1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,10,11,9/E:(9,10)/F:1,2,3,5,4,6,7,8,11,10,9/rA:15nCCCCCNNOOOOHHHH/rB:d1;s1;;s2;s2s4;s3s4;d3;d4;d5;s5;s1;s6;s7;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8704,2.5026,0;-1.732,1.0001,0;-.4327,-.2506,0;.8674,2.0126,0;2.1675,-.2506,0;-2.1658,1.2488,0;

Duplicates DB02262

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02262.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02262.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02262.sdf

Formula	C₅H₄N₂O₄
MW	156.1
InChIKey	PXQPEWDEAKTCGB-BZTMKREHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.98
logP	-1.2386
PSA	103.02
MR	34.6427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.86686
PM7_Total_Energy_ev	-2222.36631
PM7_Electronic_Energy_ev	-9780.18042
PM7_Dipole_Debye	3.58289
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.512
PM7_LUMO_Energy_ev	-1.713
PM7_COSMO_Area_square_ang	161.87
PM7_COSMO_Volue_cubic_ang	155.27
PM7_Electron_Affinity_ev	1.713
PM7_Ionization_Energy_ev	10.512
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-6.1125
PM7_Electronigativity_ev	6.1125
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	4.246238919195363
OPENEYE_Name	2,4-dioxo-1~{H}-pyrimidine-6-carboxylic acid
SMILES	c1c([nH]c(=O)[nH]c1=O)C(=O)O
Canonical_SMILES	O=c1[nH]c(=O)[nH]c(c1)C(=O)O
InChI	1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H
InChI_3D	1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,10,11,9/E:(9,10)/F:1,2,3,5,4,6,7,8,11,10,9/rA:15nCCCCCNNOOOOHHHH/rB:d1;s1;;s2;s2s4;s3s4;d3;d4;d5;s5;s1;s6;s7;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8704,2.5026,0;-1.732,1.0001,0;-.4327,-.2506,0;.8674,2.0126,0;2.1675,-.2506,0;-2.1658,1.2488,0;
Duplicates	DB02262
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02262.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02262.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02262.sdf