CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193163_t1 (106548)

Formula C₇H₆N₅O₃

MW 208.16

InChIKey UJJWPYQIYXMZCX-IZRMAXESNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.25

logP -0.9121

PSA 133.46

MR 58.5026

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.01566

PM7_Total_Energy_ev -2758.93851

PM7_Electronic_Energy_ev -14925.95696

PM7_Dipole_Debye 15.82214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.568

PM7_LUMO_Energy_ev 2.327

PM7_COSMO_Area_square_ang 206.29

PM7_COSMO_Volue_cubic_ang 210.14

PM7_Electron_Affinity_ev -2.327

PM7_Ionization_Energy_ev 4.568

PM7_Energy_Gap_ev 6.895

PM7_Global_Hardness_ev 3.4475

PM7_Global_Softness_ev 0.290065264684554

PM7_Chemical_Potential_ev -1.1205

PM7_Electronigativity_ev 1.1205

PM7_Back_Donation_Energy_ev -0.861875

PM7_Electrophilicity_ev 0.1820914068165337

OPENEYE_Name (6~{R})-2-amino-4-oxo-5,6-dihydro-3~{H}-pteridine-6-carboxylate

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

Canonical_SMILES Nc1nc2N=C[C@@H](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/h1-2,10H,(H,14,15)(H3,8,11,12,13)/p-1/fC7H6N5O3/h12H,8H2/q-1

InChI_3D 1S/C7H7N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1-2,10H,(H,14,15)(H3,8,11,12,13)/t2-/m1/s1

AuxInfo 1/1/N:7,4,1,2,3,6,5,12,10,8,9,11,13,14,15/E:(14,15)/F:m/E:m/rA:21cCCCCCCCNNNNNOOO-HHHHHH/rB:d1;s1;;;s4;s4;s1s4;s2d5;s2d7;s3s5;s5;d3;d6;s6;s4;s7;s8;s11;s12;s12;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-.5954,-1.6456,0;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;-1.5799,-1.8211,0;.0488,-2.4104,0;-.4925,.0864,0;-.4337,1.2544,0;.8677,-.9978,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates ChEBI193163_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193163_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193163_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193163_t1.sdf

Formula	C₇H₆N₅O₃
MW	208.16
InChIKey	UJJWPYQIYXMZCX-IZRMAXESNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.25
logP	-0.9121
PSA	133.46
MR	58.5026
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.01566
PM7_Total_Energy_ev	-2758.93851
PM7_Electronic_Energy_ev	-14925.95696
PM7_Dipole_Debye	15.82214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.568
PM7_LUMO_Energy_ev	2.327
PM7_COSMO_Area_square_ang	206.29
PM7_COSMO_Volue_cubic_ang	210.14
PM7_Electron_Affinity_ev	-2.327
PM7_Ionization_Energy_ev	4.568
PM7_Energy_Gap_ev	6.895
PM7_Global_Hardness_ev	3.4475
PM7_Global_Softness_ev	0.290065264684554
PM7_Chemical_Potential_ev	-1.1205
PM7_Electronigativity_ev	1.1205
PM7_Back_Donation_Energy_ev	-0.861875
PM7_Electrophilicity_ev	0.1820914068165337
OPENEYE_Name	(6~{R})-2-amino-4-oxo-5,6-dihydro-3~{H}-pteridine-6-carboxylate
SMILES	c12c(nc([nH]c1=O)N)N=CC(N2)C(=O)[O-]
Canonical_SMILES	Nc1nc2N=C[C@@H](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/h1-2,10H,(H,14,15)(H3,8,11,12,13)/p-1/fC7H6N5O3/h12H,8H2/q-1
InChI_3D	1S/C7H7N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1-2,10H,(H,14,15)(H3,8,11,12,13)/t2-/m1/s1
AuxInfo	1/1/N:7,4,1,2,3,6,5,12,10,8,9,11,13,14,15/E:(14,15)/F:m/E:m/rA:21cCCCCCCCNNNNNOOO-HHHHHH/rB:d1;s1;;;s4;s4;s1s4;s2d5;s2d7;s3s5;s5;d3;d6;s6;s4;s7;s8;s11;s12;s12;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-.5954,-1.6456,0;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;-1.5799,-1.8211,0;.0488,-2.4104,0;-.4925,.0864,0;-.4337,1.2544,0;.8677,-.9978,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	ChEBI193163_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193163_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193163_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193163_t1.sdf