CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193163_t0 (106547)

Formula C₇H₇N₅O₃

MW 209.16

InChIKey IEFMEURWCRZZJQ-CKWNJCGZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.69

logP -0.9105

PSA 133.46

MR 58.5026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.24213

PM7_Total_Energy_ev -2770.72005

PM7_Electronic_Energy_ev -15095.78582

PM7_Dipole_Debye 7.8704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 211.38

PM7_COSMO_Volue_cubic_ang 212.15

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 2.957831736260947

OPENEYE_Name 2-amino-4-oxo-7,8-dihydro-3~{H}-pteridine-6-carboxylic acid

SMILES c12c(nc([nH]c1=O)N)NCC(=N2)C(=O)O

Canonical_SMILES Nc1nc2NCC(=Nc2c(=O)[nH]1)C(=O)O

InChI 1/C7H7N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H2,(H,14,15)(H4,8,9,11,12,13)/f/h9,12,14H,8H2

InChI_3D 1S/C7H7N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H2,(H,14,15)(H4,8,9,11,12,13)

AuxInfo 1/1/N:7,4,1,2,3,6,5,12,10,8,9,11,13,14,15/E:(14,15)/F:7,4,1,2,3,6,5,12,10,8,9,11,13,15,14/rA:22nCCCCCCCNNNNNOOOHHHHHHH/rB:d1;s1;;;s4;s4;s1d4;s2d5;s2s7;s3s5;s5;d3;d6;s6;s7;s7;s10;s11;s12;s12;s15;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-.8653,-.5012,0;0,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-1.732,-.0025,0;-.8639,-1.5012,0;-.4922,.9179,0;-.1728,1.4749,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.2966,-1.7518,0;

Duplicates ChEBI193163_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193163_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193163_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193163_t0.sdf

Formula	C₇H₇N₅O₃
MW	209.16
InChIKey	IEFMEURWCRZZJQ-CKWNJCGZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.69
logP	-0.9105
PSA	133.46
MR	58.5026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.24213
PM7_Total_Energy_ev	-2770.72005
PM7_Electronic_Energy_ev	-15095.78582
PM7_Dipole_Debye	7.8704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	211.38
PM7_COSMO_Volue_cubic_ang	212.15
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	2.957831736260947
OPENEYE_Name	2-amino-4-oxo-7,8-dihydro-3~{H}-pteridine-6-carboxylic acid
SMILES	c12c(nc([nH]c1=O)N)NCC(=N2)C(=O)O
Canonical_SMILES	Nc1nc2NCC(=Nc2c(=O)[nH]1)C(=O)O
InChI	1/C7H7N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H2,(H,14,15)(H4,8,9,11,12,13)/f/h9,12,14H,8H2
InChI_3D	1S/C7H7N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H2,(H,14,15)(H4,8,9,11,12,13)
AuxInfo	1/1/N:7,4,1,2,3,6,5,12,10,8,9,11,13,14,15/E:(14,15)/F:7,4,1,2,3,6,5,12,10,8,9,11,13,15,14/rA:22nCCCCCCCNNNNNOOOHHHHHHH/rB:d1;s1;;;s4;s4;s1d4;s2d5;s2s7;s3s5;s5;d3;d6;s6;s7;s7;s10;s11;s12;s12;s15;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-.8653,-.5012,0;0,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-1.732,-.0025,0;-.8639,-1.5012,0;-.4922,.9179,0;-.1728,1.4749,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.2966,-1.7518,0;
Duplicates	ChEBI193163_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193163_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193163_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193163_t0.sdf