CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17410_t0 (6357)

Formula C₆H₄N₄O₄

MW 196.12

InChIKey MVKRISPIRVEPFM-NVWQLKMJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP -0.7578

PSA 132.48

MR 43.22

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.90864

PM7_Total_Energy_ev -2715.00754

PM7_Electronic_Energy_ev -13728.36338

PM7_Dipole_Debye 0.76955

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.027

PM7_LUMO_Energy_ev -2.157

PM7_COSMO_Area_square_ang 187.41

PM7_COSMO_Volue_cubic_ang 184.39

PM7_Electron_Affinity_ev 2.157

PM7_Ionization_Energy_ev 10.027

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -6.092

PM7_Electronigativity_ev 6.092

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 4.71568792884371

OPENEYE_Name pteridine-2,4,6,7-tetrol

SMILES c12c(nc(c(n1)O)O)nc(nc2O)O

Canonical_SMILES Oc1nc(O)c2c(n1)nc(c(n2)O)O

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/h11-14H

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;;s1d4;s2d5;s2d6;d3s6;s3;s4;s5;s6;s11;s12;s13;s14;/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;3.0367,-1.749,0;-.8646,-1.0012,0;-1.2998,1.2519,0;4.3393,2.0081,0;

Duplicates ChEBI17410_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17410_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17410_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17410_t0.sdf

Formula	C₆H₄N₄O₄
MW	196.12
InChIKey	MVKRISPIRVEPFM-NVWQLKMJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	-0.7578
PSA	132.48
MR	43.22
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.90864
PM7_Total_Energy_ev	-2715.00754
PM7_Electronic_Energy_ev	-13728.36338
PM7_Dipole_Debye	0.76955
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.027
PM7_LUMO_Energy_ev	-2.157
PM7_COSMO_Area_square_ang	187.41
PM7_COSMO_Volue_cubic_ang	184.39
PM7_Electron_Affinity_ev	2.157
PM7_Ionization_Energy_ev	10.027
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-6.092
PM7_Electronigativity_ev	6.092
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	4.71568792884371
OPENEYE_Name	pteridine-2,4,6,7-tetrol
SMILES	c12c(nc(c(n1)O)O)nc(nc2O)O
Canonical_SMILES	Oc1nc(O)c2c(n1)nc(c(n2)O)O
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/h11-14H
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;;s1d4;s2d5;s2d6;d3s6;s3;s4;s5;s6;s11;s12;s13;s14;/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;3.0367,-1.749,0;-.8646,-1.0012,0;-1.2998,1.2519,0;4.3393,2.0081,0;
Duplicates	ChEBI17410_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17410_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17410_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17410_t0.sdf