CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194876 (108064)

Formula C₅H₄N₂O

MW 108.1

InChIKey JTPIMYCMWLOEDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 2

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 0.27

logP 0.85468

PSA 49.82

MR 26.184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.99333

PM7_Total_Energy_ev -1333.24322

PM7_Electronic_Energy_ev -5207.41623

PM7_Dipole_Debye 5.80518

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.743

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 142.83

PM7_COSMO_Volue_cubic_ang 128.9

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 10.743

PM7_Energy_Gap_ev 9.835

PM7_Global_Hardness_ev 4.9175

PM7_Global_Softness_ev 0.20335536349771224

PM7_Chemical_Potential_ev -5.8255

PM7_Electronigativity_ev 5.8255

PM7_Back_Donation_Energy_ev -1.229375

PM7_Electrophilicity_ev 3.450579588205389

OPENEYE_Name 5-methylisoxazole-3-carbonitrile

SMILES C(#N)c1cc(on1)C

Canonical_SMILES Cc1cc(no1)C#N

InChI 1/C5H4N2O/c1-4-2-5(3-6)7-8-4/h2H,1H3

InChI_3D 1S/C5H4N2O/c1-4-2-5(3-6)7-8-4/h2H,1H3

AuxInfo 1/0/N:5,2,1,4,3,6,7,8/rA:12nCCCCCNNOHHHH/rB:;s1s2;d2;s4;t1;d3;s4s7;s2;s5;s5;s5;/rC:1.5883,-.8097,0;;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;2.1751,-1.6195,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;

Duplicates ChEBI194876

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194876.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194876.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194876.sdf

Formula	C₅H₄N₂O
MW	108.1
InChIKey	JTPIMYCMWLOEDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	2
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	0.27
logP	0.85468
PSA	49.82
MR	26.184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.99333
PM7_Total_Energy_ev	-1333.24322
PM7_Electronic_Energy_ev	-5207.41623
PM7_Dipole_Debye	5.80518
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.743
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	142.83
PM7_COSMO_Volue_cubic_ang	128.9
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	10.743
PM7_Energy_Gap_ev	9.835
PM7_Global_Hardness_ev	4.9175
PM7_Global_Softness_ev	0.20335536349771224
PM7_Chemical_Potential_ev	-5.8255
PM7_Electronigativity_ev	5.8255
PM7_Back_Donation_Energy_ev	-1.229375
PM7_Electrophilicity_ev	3.450579588205389
OPENEYE_Name	5-methylisoxazole-3-carbonitrile
SMILES	C(#N)c1cc(on1)C
Canonical_SMILES	Cc1cc(no1)C#N
InChI	1/C5H4N2O/c1-4-2-5(3-6)7-8-4/h2H,1H3
InChI_3D	1S/C5H4N2O/c1-4-2-5(3-6)7-8-4/h2H,1H3
AuxInfo	1/0/N:5,2,1,4,3,6,7,8/rA:12nCCCCCNNOHHHH/rB:;s1s2;d2;s4;t1;d3;s4s7;s2;s5;s5;s5;/rC:1.5883,-.8097,0;;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;2.1751,-1.6195,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;
Duplicates	ChEBI194876
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194876.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194876.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194876.sdf