CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38581 (12393)

Formula C₆H₄N₂O

MW 120.11

InChIKey QNNHQVPFZIFNFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.2228

PSA 38.92

MR 31.804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.47474

PM7_Total_Energy_ev -1456.78675

PM7_Electronic_Energy_ev -6323.15038

PM7_Dipole_Debye 4.31291

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.225

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 140.03

PM7_COSMO_Volue_cubic_ang 132.36

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 10.225

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -5.686

PM7_Electronigativity_ev 5.686

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 3.5614227803480945

OPENEYE_Name oxazolo[4,5-b]pyridine

SMILES c1cc2c(nc1)nco2

Canonical_SMILES c1cnc2c(c1)ocn2

InChI 1/C6H4N2O/c1-2-5-6(7-3-1)8-4-9-5/h1-4H

InChI_3D 1S/C6H4N2O/c1-2-5-6(7-3-1)8-4-9-5/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:13nCCCCCCNNOHHHH/rB:d1;s1;;s2;d5;d3s6;d4s6;s4s5;s1;s2;s3;s4;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,1.0058,0;1.736,-.0012,0;.868,-.4978,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;

Duplicates ChEBI38581

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38581.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38581.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38581.sdf

Formula	C₆H₄N₂O
MW	120.11
InChIKey	QNNHQVPFZIFNFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.2228
PSA	38.92
MR	31.804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.47474
PM7_Total_Energy_ev	-1456.78675
PM7_Electronic_Energy_ev	-6323.15038
PM7_Dipole_Debye	4.31291
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.225
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	140.03
PM7_COSMO_Volue_cubic_ang	132.36
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	10.225
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-5.686
PM7_Electronigativity_ev	5.686
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	3.5614227803480945
OPENEYE_Name	oxazolo[4,5-b]pyridine
SMILES	c1cc2c(nc1)nco2
Canonical_SMILES	c1cnc2c(c1)ocn2
InChI	1/C6H4N2O/c1-2-5-6(7-3-1)8-4-9-5/h1-4H
InChI_3D	1S/C6H4N2O/c1-2-5-6(7-3-1)8-4-9-5/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:13nCCCCCCNNOHHHH/rB:d1;s1;;s2;d5;d3s6;d4s6;s4s5;s1;s2;s3;s4;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,1.0058,0;1.736,-.0012,0;.868,-.4978,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;
Duplicates	ChEBI38581
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38581.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38581.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38581.sdf