CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17477 (6408)

Formula C₅H₄N₂O₄

MW 156.1

InChIKey ZXYAAVBXHKCJJB-BZTMKREHNA-N

Entry_Date 2023-11-01

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 -2.9

logP -1.2386

PSA 103.02

MR 34.6427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.55287

PM7_Total_Energy_ev -2222.52952

PM7_Electronic_Energy_ev -9822.29134

PM7_Dipole_Debye 3.16279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.699

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 161.11

PM7_COSMO_Volue_cubic_ang 155.15

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 10.699

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -6.0405

PM7_Electronigativity_ev 6.0405

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 3.9162434528281636

OPENEYE_Name 2,4-dioxo-1~{H}-pyrimidine-5-carboxylic acid

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

Canonical_SMILES OC(=O)c1c[nH]c(=O)[nH]c1=O

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

InChI_3D 1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(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;s2;;s2;s1s4;s3s4;d3;d4;d5;s5;s1;s6;s7;s11;/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;-1.732,-.0024,0;-.864,-1.5012,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;-1.2966,-1.7518,0;

Duplicates ChEBI17477

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17477.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17477.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17477.sdf

Formula	C₅H₄N₂O₄
MW	156.1
InChIKey	ZXYAAVBXHKCJJB-BZTMKREHNA-N
Entry_Date	2023-11-01
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	-2.9
logP	-1.2386
PSA	103.02
MR	34.6427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.55287
PM7_Total_Energy_ev	-2222.52952
PM7_Electronic_Energy_ev	-9822.29134
PM7_Dipole_Debye	3.16279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.699
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	161.11
PM7_COSMO_Volue_cubic_ang	155.15
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	10.699
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-6.0405
PM7_Electronigativity_ev	6.0405
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	3.9162434528281636
OPENEYE_Name	2,4-dioxo-1~{H}-pyrimidine-5-carboxylic acid
SMILES	c1c(c(=O)[nH]c(=O)[nH]1)C(=O)O
Canonical_SMILES	OC(=O)c1c[nH]c(=O)[nH]c1=O
InChI	1/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H
InChI_3D	1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(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;s2;;s2;s1s4;s3s4;d3;d4;d5;s5;s1;s6;s7;s11;/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;-1.732,-.0024,0;-.864,-1.5012,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;-1.2966,-1.7518,0;
Duplicates	ChEBI17477
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17477.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17477.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17477.sdf