CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38580 (12392)

Formula C₆H₄N₂O₂

MW 136.11

InChIKey OVLXOTUWFLHWQT-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 0.5161

PSA 58.89

MR 34.6297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.46705

PM7_Total_Energy_ev -1752.97534

PM7_Electronic_Energy_ev -7779.57091

PM7_Dipole_Debye 3.63521

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 149.52

PM7_COSMO_Volue_cubic_ang 141.34

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -5.349

PM7_Electronigativity_ev 5.349

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 3.245440222323049

OPENEYE_Name 3~{H}-oxazolo[4,5-b]pyridin-2-one

SMILES c1cc2c(nc1)[nH]c(=O)o2

Canonical_SMILES O=c1oc2c([nH]1)nccc2

InChI 1/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)/f/h8H

InChI_3D 1S/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/F:m/rA:14nCCCCCCNNOOHHHH/rB:d1;s1;s2;d4;;d3s5;s5s6;d6;s4s6;s1;s2;s3;s8;/rC:0,1.0058,0;.868,1.5138,0;;1.736,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;.868,-.4978,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;

Duplicates ChEBI38580

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38580.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38580.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38580.sdf

Formula	C₆H₄N₂O₂
MW	136.11
InChIKey	OVLXOTUWFLHWQT-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	0.5161
PSA	58.89
MR	34.6297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.46705
PM7_Total_Energy_ev	-1752.97534
PM7_Electronic_Energy_ev	-7779.57091
PM7_Dipole_Debye	3.63521
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	149.52
PM7_COSMO_Volue_cubic_ang	141.34
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-5.349
PM7_Electronigativity_ev	5.349
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	3.245440222323049
OPENEYE_Name	3~{H}-oxazolo[4,5-b]pyridin-2-one
SMILES	c1cc2c(nc1)[nH]c(=O)o2
Canonical_SMILES	O=c1oc2c([nH]1)nccc2
InChI	1/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)/f/h8H
InChI_3D	1S/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/F:m/rA:14nCCCCCCNNOOHHHH/rB:d1;s1;s2;d4;;d3s5;s5s6;d6;s4s6;s1;s2;s3;s8;/rC:0,1.0058,0;.868,1.5138,0;;1.736,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;.868,-.4978,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;
Duplicates	ChEBI38580
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38580.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38580.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38580.sdf