CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02993 (3280)

Formula C₆H₆N₄O₂

MW 166.14

InChIKey NEKSCFHMQPOHBF-HDAMEQSMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 0.3829

PSA 97.8

MR 41.7951

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.14327

PM7_Total_Energy_ev -2152.38937

PM7_Electronic_Energy_ev -10728.75353

PM7_Dipole_Debye 5.50465

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 178.57

PM7_COSMO_Volue_cubic_ang 172.2

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.8493892208413003

OPENEYE_Name 5-amino-2-methyl-6~{H}-oxazolo[5,4-d]pyrimidin-7-one

SMILES c12c(nc([nH]c1=O)N)oc(n2)C

Canonical_SMILES Cc1oc2c(n1)c(=O)[nH]c(n2)N

InChI 1/C6H6N4O2/c1-2-8-3-4(11)9-6(7)10-5(3)12-2/h1H3,(H3,7,9,10,11)/f/h9H,7H2

InChI_3D 1S/C6H6N4O2/c1-2-8-3-4(11)9-6(7)10-5(3)12-2/h1H3,(H3,7,9,10,11)

AuxInfo 1/1/N:6,3,1,4,2,5,10,7,9,8,11,12/F:m/rA:18nCCCCCCNNNNOOHHHHHH/rB:d1;;s1;;s3;s1d3;s2d5;s4s5;s5;d4;s2s3;s6;s6;s6;s9;s10;s10;/rC:1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;0,1.0058,0;4.2858,.5024,0;2.6938,-.3125,0;.868,1.5138,0;;-.8675,1.5032,0;.8675,-1.4978,0;2.6938,1.3169,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.4327,-.2506,0;-1.2998,1.252,0;-.869,2.0032,0;

Duplicates DB02993

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02993.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02993.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02993.sdf

Formula	C₆H₆N₄O₂
MW	166.14
InChIKey	NEKSCFHMQPOHBF-HDAMEQSMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	0.3829
PSA	97.8
MR	41.7951
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.14327
PM7_Total_Energy_ev	-2152.38937
PM7_Electronic_Energy_ev	-10728.75353
PM7_Dipole_Debye	5.50465
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	178.57
PM7_COSMO_Volue_cubic_ang	172.2
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.8493892208413003
OPENEYE_Name	5-amino-2-methyl-6~{H}-oxazolo[5,4-d]pyrimidin-7-one
SMILES	c12c(nc([nH]c1=O)N)oc(n2)C
Canonical_SMILES	Cc1oc2c(n1)c(=O)[nH]c(n2)N
InChI	1/C6H6N4O2/c1-2-8-3-4(11)9-6(7)10-5(3)12-2/h1H3,(H3,7,9,10,11)/f/h9H,7H2
InChI_3D	1S/C6H6N4O2/c1-2-8-3-4(11)9-6(7)10-5(3)12-2/h1H3,(H3,7,9,10,11)
AuxInfo	1/1/N:6,3,1,4,2,5,10,7,9,8,11,12/F:m/rA:18nCCCCCCNNNNOOHHHHHH/rB:d1;;s1;;s3;s1d3;s2d5;s4s5;s5;d4;s2s3;s6;s6;s6;s9;s10;s10;/rC:1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;0,1.0058,0;4.2858,.5024,0;2.6938,-.3125,0;.868,1.5138,0;;-.8675,1.5032,0;.8675,-1.4978,0;2.6938,1.3169,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.4327,-.2506,0;-1.2998,1.252,0;-.869,2.0032,0;
Duplicates	DB02993
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02993.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02993.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02993.sdf