CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03048 (3325)

Formula C₆H₆N₂O₄

MW 170.12

InChIKey NQAUNZZEYKWTHM-AXOSNDEHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

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 -1.71

logP -1.3097

PSA 103.02

MR 39.2282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.60778

PM7_Total_Energy_ev -2372.61162

PM7_Electronic_Energy_ev -11155.18369

PM7_Dipole_Debye 5.37771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.229

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 181.75

PM7_COSMO_Volue_cubic_ang 179.6

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 10.229

PM7_Energy_Gap_ev 9.397

PM7_Global_Hardness_ev 4.6985

PM7_Global_Softness_ev 0.21283388315419816

PM7_Chemical_Potential_ev -5.5305

PM7_Electronigativity_ev 5.5305

PM7_Back_Donation_Energy_ev -1.174625

PM7_Electrophilicity_ev 3.2549143609662656

OPENEYE_Name 2-(2,4-dioxo-1~{H}-pyrimidin-6-yl)acetic acid

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

Canonical_SMILES OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1

InChI 1/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)/f/h7-8,10H

InChI_3D 1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)

AuxInfo 1/1/N:1,6,2,3,5,4,7,8,9,11,12,10/E:(10,11)/F:1,6,2,3,5,4,7,8,9,12,11,10/rA:18nCCCCCCNNOOOOHHHHHH/rB:d1;s1;;;s2s5;s2s4;s3s4;d3;d4;d5;s5;s1;s6;s6;s7;s8;s12;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.7378,3.0001,0;-2.5995,1.4976,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,2.0126,0;2.1675,-.2506,0;-3.0332,1.7463,0;

Duplicates DB03048

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03048.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03048.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03048.sdf

Formula	C₆H₆N₂O₄
MW	170.12
InChIKey	NQAUNZZEYKWTHM-AXOSNDEHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
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	-1.71
logP	-1.3097
PSA	103.02
MR	39.2282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.60778
PM7_Total_Energy_ev	-2372.61162
PM7_Electronic_Energy_ev	-11155.18369
PM7_Dipole_Debye	5.37771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.229
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	181.75
PM7_COSMO_Volue_cubic_ang	179.6
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	10.229
PM7_Energy_Gap_ev	9.397
PM7_Global_Hardness_ev	4.6985
PM7_Global_Softness_ev	0.21283388315419816
PM7_Chemical_Potential_ev	-5.5305
PM7_Electronigativity_ev	5.5305
PM7_Back_Donation_Energy_ev	-1.174625
PM7_Electrophilicity_ev	3.2549143609662656
OPENEYE_Name	2-(2,4-dioxo-1~{H}-pyrimidin-6-yl)acetic acid
SMILES	c1c([nH]c(=O)[nH]c1=O)CC(=O)O
Canonical_SMILES	OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChI	1/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)/f/h7-8,10H
InChI_3D	1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)
AuxInfo	1/1/N:1,6,2,3,5,4,7,8,9,11,12,10/E:(10,11)/F:1,6,2,3,5,4,7,8,9,12,11,10/rA:18nCCCCCCNNOOOOHHHHHH/rB:d1;s1;;;s2s5;s2s4;s3s4;d3;d4;d5;s5;s1;s6;s6;s7;s8;s12;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.7378,3.0001,0;-2.5995,1.4976,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,2.0126,0;2.1675,-.2506,0;-3.0332,1.7463,0;
Duplicates	DB03048
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03048.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03048.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03048.sdf