CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101885_s0_t0 (2025)

Formula C₈H₉N₅O₃

MW 223.19

InChIKey XAZOBOCYEGBXHD-PJASKWILNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.13

logP 0.2993

PSA 113.6

MR 60.0951

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.6891

PM7_Total_Energy_ev -2920.41035

PM7_Electronic_Energy_ev -17599.95747

PM7_Dipole_Debye 6.45359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 213.84

PM7_COSMO_Volue_cubic_ang 223.69

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.321

PM7_Electronigativity_ev 4.321

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.2468160048134775

OPENEYE_Name (6~{a}~{S})-3-amino-1-hydroxy-5,6,6~{a},7-tetrahydrooxazolo[3,4-f]pteridin-9-one

SMILES c12c(nc(nc1O)N)NCC3N2C(=O)OC3

Canonical_SMILES Nc1nc(O)c2c(n1)NC[C@@H]1N2C(=O)OC1

InChI 1/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/f/h10,14H,9H2

InChI_3D 1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m0/s1

AuxInfo 1/1/N:6,7,8,1,2,3,4,5,13,11,9,10,12,16,14,15/F:m/rA:25cCCCCCCCCNNNNNOOOHHHHHHHHH/rB:d1;s1;;;;;s6s7;s2d4;d3s4;s2s6;s1s5s8;s4;d5;s5s7;s3;s6;s6;s7;s7;s8;s11;s13;s13;s16;/rC:1.7358,1.0056,0;1.7371,0,0;.8679,1.5134,0;;2.814,2.4976,0;3.4748,.0022,0;4.224,1.6775,0;3.4726,1.0054,0;.8679,-.4978,0;0,1.0056,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;2.1472,3.2429,0;3.817,2.5999,0;.8679,2.5134,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;4.5166,1.272,0;3.0394,.7556,0;2.6037,-.9989,0;-.8646,-1.0012,0;-1.2987,-.2518,0;.4349,2.7634,0;

Duplicates CHEMBL101885_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101885_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101885_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101885_s0_t0.sdf

Formula	C₈H₉N₅O₃
MW	223.19
InChIKey	XAZOBOCYEGBXHD-PJASKWILNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.13
logP	0.2993
PSA	113.6
MR	60.0951
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.6891
PM7_Total_Energy_ev	-2920.41035
PM7_Electronic_Energy_ev	-17599.95747
PM7_Dipole_Debye	6.45359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	213.84
PM7_COSMO_Volue_cubic_ang	223.69
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.321
PM7_Electronigativity_ev	4.321
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.2468160048134775
OPENEYE_Name	(6~{a}~{S})-3-amino-1-hydroxy-5,6,6~{a},7-tetrahydrooxazolo[3,4-f]pteridin-9-one
SMILES	c12c(nc(nc1O)N)NCC3N2C(=O)OC3
Canonical_SMILES	Nc1nc(O)c2c(n1)NC[C@@H]1N2C(=O)OC1
InChI	1/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/f/h10,14H,9H2
InChI_3D	1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m0/s1
AuxInfo	1/1/N:6,7,8,1,2,3,4,5,13,11,9,10,12,16,14,15/F:m/rA:25cCCCCCCCCNNNNNOOOHHHHHHHHH/rB:d1;s1;;;;;s6s7;s2d4;d3s4;s2s6;s1s5s8;s4;d5;s5s7;s3;s6;s6;s7;s7;s8;s11;s13;s13;s16;/rC:1.7358,1.0056,0;1.7371,0,0;.8679,1.5134,0;;2.814,2.4976,0;3.4748,.0022,0;4.224,1.6775,0;3.4726,1.0054,0;.8679,-.4978,0;0,1.0056,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;2.1472,3.2429,0;3.817,2.5999,0;.8679,2.5134,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;4.5166,1.272,0;3.0394,.7556,0;2.6037,-.9989,0;-.8646,-1.0012,0;-1.2987,-.2518,0;.4349,2.7634,0;
Duplicates	CHEMBL101885_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101885_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101885_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101885_s0_t0.sdf