CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30881 (8986)

Formula C₆H₄N₄O₄

MW 196.12

InChIKey VRZJGNXBSRQZGM-XGMCSBCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.65

logP -1.3623

PSA 131.7

MR 44.2944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.37671

PM7_Total_Energy_ev -2716.95432

PM7_Electronic_Energy_ev -13576.56036

PM7_Dipole_Debye 2.12819

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 190.59

PM7_COSMO_Volue_cubic_ang 187.37

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -5.8995

PM7_Electronigativity_ev 5.8995

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 4.161676461796006

OPENEYE_Name 2,6-dioxo-3,7-dihydropurine-8-carboxylic acid

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)/f/h7,9-10,12H

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:1,2,3,4,6,5,8,7,9,10,11,13,14,12/E:(12,13)/F:1,2,3,4,6,5,8,7,9,10,11,14,13,12/rA:18nCCCCCCNNNNOOOOHHHH/rB:d1;;s1;;s3;s2d3;s1s3;s2s5;s4s5;d4;d5;d6;s6;s8;s9;s10;s14;/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;0,1,0;-1.7333,-2.0149,0;3.9179,-1.8774,0;3.9177,-.1454,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;4.4177,-.1454,0;

Duplicates ChEBI30881

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30881.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30881.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30881.sdf

Formula	C₆H₄N₄O₄
MW	196.12
InChIKey	VRZJGNXBSRQZGM-XGMCSBCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.65
logP	-1.3623
PSA	131.7
MR	44.2944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.37671
PM7_Total_Energy_ev	-2716.95432
PM7_Electronic_Energy_ev	-13576.56036
PM7_Dipole_Debye	2.12819
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	190.59
PM7_COSMO_Volue_cubic_ang	187.37
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-5.8995
PM7_Electronigativity_ev	5.8995
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	4.161676461796006
OPENEYE_Name	2,6-dioxo-3,7-dihydropurine-8-carboxylic acid
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)/f/h7,9-10,12H
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:1,2,3,4,6,5,8,7,9,10,11,13,14,12/E:(12,13)/F:1,2,3,4,6,5,8,7,9,10,11,14,13,12/rA:18nCCCCCCNNNNOOOOHHHH/rB:d1;;s1;;s3;s2d3;s1s3;s2s5;s4s5;d4;d5;d6;s6;s8;s9;s10;s14;/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;0,1,0;-1.7333,-2.0149,0;3.9179,-1.8774,0;3.9177,-.1454,0;1.9803,.2786,0;-.0003,-2.5116,0;-1.3017,-.2592,0;4.4177,-.1454,0;
Duplicates	ChEBI30881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30881.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30881.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30881.sdf