CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03332 (3614)

Formula C₈H₉N₅O₃

MW 223.19

InChIKey XAZOBOCYEGBXHD-NKUVXRGSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.12

logP -0.113

PSA 113.34

MR 60.8978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.24445

PM7_Total_Energy_ev -2920.36242

PM7_Electronic_Energy_ev -17608.86379

PM7_Dipole_Debye 8.0932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.991

PM7_LUMO_Energy_ev -0.19

PM7_COSMO_Area_square_ang 214.3

PM7_COSMO_Volue_cubic_ang 224.63

PM7_Electron_Affinity_ev 0.19

PM7_Ionization_Energy_ev 7.991

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.0905

PM7_Electronigativity_ev 4.0905

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 2.144877611844635

OPENEYE_Name (6~{a}~{R})-3-amino-5,6,6~{a},7-tetrahydro-2~{H}-oxazolo[3,4-f]pteridine-1,9-dione

SMILES c12c(nc([nH]c1=O)N)NCC3N2C(=O)OC3

Canonical_SMILES O=C1OC[C@@H]2N1c1c(NC2)nc([nH]c1=O)N

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/h10,12H,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-/m1/s1

AuxInfo 1/1/N:6,7,8,1,2,3,4,5,13,10,9,11,12,14,15,16/F:m/rA:25cCCCCCCCCNNNNNOOOHHHHHHHHH/rB:d1;s1;;;;;s6s7;s2d4;s2s6;s3s4;s1s5s8;s4;d3;d5;s5s7;s6;s6;s7;s7;s8;s10;s11;s13;s13;/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;2.6038,-.4989,0;0,1.0056,0;2.6012,1.5124,0;-.8653,-.5012,0;.8679,2.5134,0;2.1472,3.2429,0;3.817,2.5999,0;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;-.4337,1.2543,0;-.8646,-1.0012,0;-1.2987,-.2518,0;

Duplicates DB03332

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03332.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03332.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03332.sdf

Formula	C₈H₉N₅O₃
MW	223.19
InChIKey	XAZOBOCYEGBXHD-NKUVXRGSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.12
logP	-0.113
PSA	113.34
MR	60.8978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.24445
PM7_Total_Energy_ev	-2920.36242
PM7_Electronic_Energy_ev	-17608.86379
PM7_Dipole_Debye	8.0932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.991
PM7_LUMO_Energy_ev	-0.19
PM7_COSMO_Area_square_ang	214.3
PM7_COSMO_Volue_cubic_ang	224.63
PM7_Electron_Affinity_ev	0.19
PM7_Ionization_Energy_ev	7.991
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.0905
PM7_Electronigativity_ev	4.0905
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	2.144877611844635
OPENEYE_Name	(6~{a}~{R})-3-amino-5,6,6~{a},7-tetrahydro-2~{H}-oxazolo[3,4-f]pteridine-1,9-dione
SMILES	c12c(nc([nH]c1=O)N)NCC3N2C(=O)OC3
Canonical_SMILES	O=C1OC[C@@H]2N1c1c(NC2)nc([nH]c1=O)N
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/h10,12H,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-/m1/s1
AuxInfo	1/1/N:6,7,8,1,2,3,4,5,13,10,9,11,12,14,15,16/F:m/rA:25cCCCCCCCCNNNNNOOOHHHHHHHHH/rB:d1;s1;;;;;s6s7;s2d4;s2s6;s3s4;s1s5s8;s4;d3;d5;s5s7;s6;s6;s7;s7;s8;s10;s11;s13;s13;/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;2.6038,-.4989,0;0,1.0056,0;2.6012,1.5124,0;-.8653,-.5012,0;.8679,2.5134,0;2.1472,3.2429,0;3.817,2.5999,0;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;-.4337,1.2543,0;-.8646,-1.0012,0;-1.2987,-.2518,0;
Duplicates	DB03332
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03332.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03332.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03332.sdf