CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195094 (108290)

Formula C₁₂H₈N₂O

MW 196.21

InChIKey FBFTWRLLJHLPNJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

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 2.41

logP 2.74558

PSA 45.91

MR 55.468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.93658

PM7_Total_Energy_ev -2247.92186

PM7_Electronic_Energy_ev -12530.48704

PM7_Dipole_Debye 3.21203

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 230.45

PM7_COSMO_Volue_cubic_ang 237

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 8.814

PM7_Global_Hardness_ev 4.407

PM7_Global_Softness_ev 0.2269117313365101

PM7_Chemical_Potential_ev -5.462

PM7_Electronigativity_ev 5.462

PM7_Back_Donation_Energy_ev -1.10175

PM7_Electrophilicity_ev 3.3847792148854094

OPENEYE_Name 6-phenoxypyridine-3-carbonitrile

SMILES C(#N)c1ccc(nc1)Oc2ccccc2

Canonical_SMILES N#Cc1ccc(nc1)Oc1ccccc1

InChI 1/C12H8N2O/c13-8-10-6-7-12(14-9-10)15-11-4-2-1-3-5-11/h1-7,9H

InChI_3D 1S/C12H8N2O/c13-8-10-6-7-12(14-9-10)15-11-4-2-1-3-5-11/h1-7,9H

AuxInfo 1/0/N:2,3,4,6,7,5,8,1,9,10,11,12,13,14,15/E:(2,3)(4,5)/rA:23nCCCCCCCCCCCCNNOHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5d9;d6s7;s8;t1;s9d12;s11s12;s2;s3;s4;s5;s6;s7;s8;s9;/rC:1.7328,-.0038,0;-1.7439,5.0105,0;-.8749,4.5156,0;-2.6099,4.5105,0;;-.8719,3.5104,0;-2.6069,3.5053,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-1.7379,3.0001,0;-.8675,1.5027,0;2.5981,-.505,0;0,2.0104,0;-1.735,2.0001,0;-1.7454,5.5105,0;-.443,4.7675,0;-3.0433,4.7598,0;0,-.5,0;-.4375,3.263,0;-3.04,3.2553,0;-1.3001,.2469,0;1.3012,1.7514,0;

Duplicates ChEBI195094

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195094.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195094.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195094.sdf

Formula	C₁₂H₈N₂O
MW	196.21
InChIKey	FBFTWRLLJHLPNJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
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	2.41
logP	2.74558
PSA	45.91
MR	55.468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.93658
PM7_Total_Energy_ev	-2247.92186
PM7_Electronic_Energy_ev	-12530.48704
PM7_Dipole_Debye	3.21203
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	230.45
PM7_COSMO_Volue_cubic_ang	237
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	8.814
PM7_Global_Hardness_ev	4.407
PM7_Global_Softness_ev	0.2269117313365101
PM7_Chemical_Potential_ev	-5.462
PM7_Electronigativity_ev	5.462
PM7_Back_Donation_Energy_ev	-1.10175
PM7_Electrophilicity_ev	3.3847792148854094
OPENEYE_Name	6-phenoxypyridine-3-carbonitrile
SMILES	C(#N)c1ccc(nc1)Oc2ccccc2
Canonical_SMILES	N#Cc1ccc(nc1)Oc1ccccc1
InChI	1/C12H8N2O/c13-8-10-6-7-12(14-9-10)15-11-4-2-1-3-5-11/h1-7,9H
InChI_3D	1S/C12H8N2O/c13-8-10-6-7-12(14-9-10)15-11-4-2-1-3-5-11/h1-7,9H
AuxInfo	1/0/N:2,3,4,6,7,5,8,1,9,10,11,12,13,14,15/E:(2,3)(4,5)/rA:23nCCCCCCCCCCCCNNOHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5d9;d6s7;s8;t1;s9d12;s11s12;s2;s3;s4;s5;s6;s7;s8;s9;/rC:1.7328,-.0038,0;-1.7439,5.0105,0;-.8749,4.5156,0;-2.6099,4.5105,0;;-.8719,3.5104,0;-2.6069,3.5053,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-1.7379,3.0001,0;-.8675,1.5027,0;2.5981,-.505,0;0,2.0104,0;-1.735,2.0001,0;-1.7454,5.5105,0;-.443,4.7675,0;-3.0433,4.7598,0;0,-.5,0;-.4375,3.263,0;-3.04,3.2553,0;-1.3001,.2469,0;1.3012,1.7514,0;
Duplicates	ChEBI195094
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195094.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195094.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195094.sdf