CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192377_t0 (106005)

Formula C₅H₄N₂O₄

MW 156.1

InChIKey ZXYAAVBXHKCJJB-NMEJLEAANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.27

logP -0.414

PSA 103.54

MR 33.0373

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.57206

PM7_Total_Energy_ev -2221.39886

PM7_Electronic_Energy_ev -9806.9109

PM7_Dipole_Debye 1.90091

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.028

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 160.54

PM7_COSMO_Volue_cubic_ang 154.2

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 11.028

PM7_Energy_Gap_ev 9.609

PM7_Global_Hardness_ev 4.8045

PM7_Global_Softness_ev 0.2081382037673015

PM7_Chemical_Potential_ev -6.2235

PM7_Electronigativity_ev 6.2235

PM7_Back_Donation_Energy_ev -1.201125

PM7_Electrophilicity_ev 4.030799484857946

OPENEYE_Name 2,4-dihydroxypyrimidine-5-carboxylic acid

SMILES c1c(c(nc(n1)O)O)C(=O)O

Canonical_SMILES Oc1ncc(c(n1)O)C(=O)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/h8-9,11H

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:1,2,3,5,4,6,7,9,8,11,10/E:(9,10)/F:1,2,3,5,4,6,7,9,11,8,10/rA:15nCCCCCNNOOOOHHHH/rB:d1;s2;;s2;s1d4;d3s4;d5;s3;s4;s5;s1;s9;s10;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;-1.732,-.0024,0;.8674,-1.4976,0;2.6023,1.5026,0;-.864,-1.5012,0;-.4337,1.2538,0;1.3004,-1.7476,0;2.6037,2.0026,0;-1.2966,-1.7518,0;

Duplicates ChEBI192377_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192377_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192377_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192377_t0.sdf

Formula	C₅H₄N₂O₄
MW	156.1
InChIKey	ZXYAAVBXHKCJJB-NMEJLEAANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.27
logP	-0.414
PSA	103.54
MR	33.0373
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.57206
PM7_Total_Energy_ev	-2221.39886
PM7_Electronic_Energy_ev	-9806.9109
PM7_Dipole_Debye	1.90091
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.028
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	160.54
PM7_COSMO_Volue_cubic_ang	154.2
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	11.028
PM7_Energy_Gap_ev	9.609
PM7_Global_Hardness_ev	4.8045
PM7_Global_Softness_ev	0.2081382037673015
PM7_Chemical_Potential_ev	-6.2235
PM7_Electronigativity_ev	6.2235
PM7_Back_Donation_Energy_ev	-1.201125
PM7_Electrophilicity_ev	4.030799484857946
OPENEYE_Name	2,4-dihydroxypyrimidine-5-carboxylic acid
SMILES	c1c(c(nc(n1)O)O)C(=O)O
Canonical_SMILES	Oc1ncc(c(n1)O)C(=O)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/h8-9,11H
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:1,2,3,5,4,6,7,9,8,11,10/E:(9,10)/F:1,2,3,5,4,6,7,9,11,8,10/rA:15nCCCCCNNOOOOHHHH/rB:d1;s2;;s2;s1d4;d3s4;d5;s3;s4;s5;s1;s9;s10;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;-1.732,-.0024,0;.8674,-1.4976,0;2.6023,1.5026,0;-.864,-1.5012,0;-.4337,1.2538,0;1.3004,-1.7476,0;2.6037,2.0026,0;-1.2966,-1.7518,0;
Duplicates	ChEBI192377_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192377_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192377_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192377_t0.sdf