CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17410_t1 (6358)

Formula C₆H₄N₄O₄

MW 196.12

InChIKey MVKRISPIRVEPFM-BNWMBFOBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.88

logP -2.407

PSA 131.44

MR 46.4308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.8737

PM7_Total_Energy_ev -2717.56996

PM7_Electronic_Energy_ev -13772.69364

PM7_Dipole_Debye 4.18332

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 187.29

PM7_COSMO_Volue_cubic_ang 186.44

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -5.3605

PM7_Electronigativity_ev 5.3605

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 3.5986174389480277

OPENEYE_Name 5,8-dihydro-1~{H}-pteridine-2,4,6,7-tetrone

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

Canonical_SMILES O=c1[nH]c2[nH]c(=O)c(=O)[nH]c2c(=O)[nH]1

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/F:m/rA:18nCCCCCCNNNNOOOOHHHH/rB:d1;s1;;s4;;s1s4;s2s5;s2s6;s3s6;d3;d4;d5;d6;s7;s8;s9;s10;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;0,1.0057,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;-.8653,-.5012,0;-.8675,1.5032,0;4.3394,1.5081,0;.8677,-.9978,0;.8679,2.0135,0;2.5999,2.0124,0;3.9078,-.2479,0;

Duplicates ChEBI17410_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17410_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17410_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17410_t1.sdf

Formula	C₆H₄N₄O₄
MW	196.12
InChIKey	MVKRISPIRVEPFM-BNWMBFOBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.88
logP	-2.407
PSA	131.44
MR	46.4308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.8737
PM7_Total_Energy_ev	-2717.56996
PM7_Electronic_Energy_ev	-13772.69364
PM7_Dipole_Debye	4.18332
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	187.29
PM7_COSMO_Volue_cubic_ang	186.44
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-5.3605
PM7_Electronigativity_ev	5.3605
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	3.5986174389480277
OPENEYE_Name	5,8-dihydro-1~{H}-pteridine-2,4,6,7-tetrone
SMILES	c12c([nH]c(=O)c(=O)[nH]1)[nH]c(=O)[nH]c2=O
Canonical_SMILES	O=c1[nH]c2[nH]c(=O)c(=O)[nH]c2c(=O)[nH]1
InChI	1/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14)/f/h7-10H
InChI_3D	1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/F:m/rA:18nCCCCCCNNNNOOOOHHHH/rB:d1;s1;;s4;;s1s4;s2s5;s2s6;s3s6;d3;d4;d5;d6;s7;s8;s9;s10;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;0,1.0057,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;-.8653,-.5012,0;-.8675,1.5032,0;4.3394,1.5081,0;.8677,-.9978,0;.8679,2.0135,0;2.5999,2.0124,0;3.9078,-.2479,0;
Duplicates	ChEBI17410_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17410_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17410_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17410_t1.sdf