CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16806 (5914)

Formula C₆H₃N₄O₄

MW 195.11

InChIKey VRZJGNXBSRQZGM-CIMPDPCMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.94

logP -1.3623

PSA 131.7

MR 44.2944

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.23707

PM7_Total_Energy_ev -2705.96522

PM7_Electronic_Energy_ev -13247.19989

PM7_Dipole_Debye 10.84107

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -6.071

PM7_LUMO_Energy_ev 2.364

PM7_COSMO_Area_square_ang 189.62

PM7_COSMO_Volue_cubic_ang 186.65

PM7_Electron_Affinity_ev -2.364

PM7_Ionization_Energy_ev 6.071

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -1.8535

PM7_Electronigativity_ev 1.8535

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 0.40728657379964434

OPENEYE_Name 2,6-dioxo-3,7-dihydropurine-8-carboxylate

SMILES c12c(nc([nH]1)C(=O)[O-])[nH]c(=O)[nH]c2=O

Canonical_SMILES OC(=O)c1nc2c([nH]1)c(=O)[nH]c(=O)[nH]2

InChI 1/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1/fC6H3N4O4/h7,9-10H/q-1

InChI_3D 1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)

AuxInfo 1/1/N:1,2,3,4,6,5,8,7,9,10,12,11,14,13/E:(12,13)/F:m/E:m/rA:17nCCCCCCNNNNO-OOOHHH/rB:d1;;s1;;s3;s2d3;s1s3;s2s5;s4s5;s6;d4;d5;d6;s8;s9;s10;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.4178,-1.0114,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.9177,-.1454,0;0,1,0;-1.7333,-2.0149,0;3.9179,-1.8774,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;

Duplicates ChEBI16806

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16806.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16806.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16806.sdf

Formula	C₆H₃N₄O₄
MW	195.11
InChIKey	VRZJGNXBSRQZGM-CIMPDPCMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.94
logP	-1.3623
PSA	131.7
MR	44.2944
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.23707
PM7_Total_Energy_ev	-2705.96522
PM7_Electronic_Energy_ev	-13247.19989
PM7_Dipole_Debye	10.84107
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-6.071
PM7_LUMO_Energy_ev	2.364
PM7_COSMO_Area_square_ang	189.62
PM7_COSMO_Volue_cubic_ang	186.65
PM7_Electron_Affinity_ev	-2.364
PM7_Ionization_Energy_ev	6.071
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-1.8535
PM7_Electronigativity_ev	1.8535
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	0.40728657379964434
OPENEYE_Name	2,6-dioxo-3,7-dihydropurine-8-carboxylate
SMILES	c12c(nc([nH]1)C(=O)[O-])[nH]c(=O)[nH]c2=O
Canonical_SMILES	OC(=O)c1nc2c([nH]1)c(=O)[nH]c(=O)[nH]2
InChI	1/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1/fC6H3N4O4/h7,9-10H/q-1
InChI_3D	1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)
AuxInfo	1/1/N:1,2,3,4,6,5,8,7,9,10,12,11,14,13/E:(12,13)/F:m/E:m/rA:17nCCCCCCNNNNO-OOOHHH/rB:d1;;s1;;s3;s2d3;s1s3;s2s5;s4s5;s6;d4;d5;d6;s8;s9;s10;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.4178,-1.0114,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.9177,-.1454,0;0,1,0;-1.7333,-2.0149,0;3.9179,-1.8774,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;
Duplicates	ChEBI16806
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16806.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16806.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16806.sdf