CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195054 (108248)

Formula C₁₂H₈N₂O

MW 196.21

InChIKey ZVQAOOXNUVKQML-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 54.37645

PM7_Total_Energy_ev -2247.98819

PM7_Electronic_Energy_ev -12533.78989

PM7_Dipole_Debye 5.98434

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.034

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 230.1

PM7_COSMO_Volue_cubic_ang 236.22

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 10.034

PM7_Energy_Gap_ev 9.198

PM7_Global_Hardness_ev 4.599

PM7_Global_Softness_ev 0.21743857360295715

PM7_Chemical_Potential_ev -5.435

PM7_Electronigativity_ev 5.435

PM7_Back_Donation_Energy_ev -1.14975

PM7_Electrophilicity_ev 3.2114834746684062

OPENEYE_Name 4-(2-pyridyloxy)benzonitrile

SMILES C(#N)c1ccc(cc1)Oc2ccccn2

Canonical_SMILES N#Cc1ccc(cc1)Oc1ccccn1

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

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

AuxInfo 1/0/N:2,3,8,4,5,6,7,9,1,10,11,12,13,14,15/E:(4,5)(6,7)/rA:23nCCCCCCCCCCCCNNOHHHHHHHH/rB:;d2;;;d4;s5;s2;s3;s1s4d5;s6d7;d8;t1;d9s12;s11s12;s2;s3;s4;s5;s6;s7;s8;s9;/rC:1.7468,6.0105,0;;-.8675,.4975,0;.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;1.7439,5.0105,0;1.7379,3.0001,0;.8675,1.5027,0;1.7498,7.0105,0;0,2.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;.443,4.7675,0;3.0433,4.7598,0;.4375,3.263,0;3.04,3.2553,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates ChEBI195054

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195054.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195054.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195054.sdf

Formula	C₁₂H₈N₂O
MW	196.21
InChIKey	ZVQAOOXNUVKQML-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	54.37645
PM7_Total_Energy_ev	-2247.98819
PM7_Electronic_Energy_ev	-12533.78989
PM7_Dipole_Debye	5.98434
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.034
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	230.1
PM7_COSMO_Volue_cubic_ang	236.22
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	10.034
PM7_Energy_Gap_ev	9.198
PM7_Global_Hardness_ev	4.599
PM7_Global_Softness_ev	0.21743857360295715
PM7_Chemical_Potential_ev	-5.435
PM7_Electronigativity_ev	5.435
PM7_Back_Donation_Energy_ev	-1.14975
PM7_Electrophilicity_ev	3.2114834746684062
OPENEYE_Name	4-(2-pyridyloxy)benzonitrile
SMILES	C(#N)c1ccc(cc1)Oc2ccccn2
Canonical_SMILES	N#Cc1ccc(cc1)Oc1ccccn1
InChI	1/C12H8N2O/c13-9-10-4-6-11(7-5-10)15-12-3-1-2-8-14-12/h1-8H
InChI_3D	1S/C12H8N2O/c13-9-10-4-6-11(7-5-10)15-12-3-1-2-8-14-12/h1-8H
AuxInfo	1/0/N:2,3,8,4,5,6,7,9,1,10,11,12,13,14,15/E:(4,5)(6,7)/rA:23nCCCCCCCCCCCCNNOHHHHHHHH/rB:;d2;;;d4;s5;s2;s3;s1s4d5;s6d7;d8;t1;d9s12;s11s12;s2;s3;s4;s5;s6;s7;s8;s9;/rC:1.7468,6.0105,0;;-.8675,.4975,0;.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;1.7439,5.0105,0;1.7379,3.0001,0;.8675,1.5027,0;1.7498,7.0105,0;0,2.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;.443,4.7675,0;3.0433,4.7598,0;.4375,3.263,0;3.04,3.2553,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	ChEBI195054
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195054.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195054.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195054.sdf