CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109406_p0 (10102)

Formula C₁₄H₁₄N₂O

MW 226.28

InChIKey NXIFJNOHOQFSCE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.8322

PSA 29.27

MR 70.718

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.73113

PM7_Total_Energy_ev -2574.14305

PM7_Electronic_Energy_ev -17047.0351

PM7_Dipole_Debye 1.96854

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 249.02

PM7_COSMO_Volue_cubic_ang 268.37

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 3.0186567178261416

OPENEYE_Name 2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furo[3,2-b]pyridine

SMILES c1cc2c(cc(o2)C3=CN4CCC3CC4)nc1

Canonical_SMILES c1cnc2c(c1)oc(c2)C1=CN2CC[C@H]1CC2

InChI 1/C14H14N2O/c1-2-13-12(15-5-1)8-14(17-13)11-9-16-6-3-10(11)4-7-16/h1-2,5,8-10H,3-4,6-7H2

InChI_3D 1S/C14H14N2O/c1-2-13-12(15-5-1)8-14(17-13)11-9-16-6-3-10(11)4-7-16/h1-2,5,8-10H,3-4,6-7H2

AuxInfo 1/0/N:1,2,10,11,4,12,13,3,8,14,9,5,6,7,15,16,17/E:(3,4)(6,7)/rA:31nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s1;s3;s2d5;d3;;s7d8;;;s10;s11;s9s10s11;d4s5;s8s12s13;s6s7;s1;s2;s3;s4;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.6025,-.7816,0;5.0358,.5024,0;6.8304,1.2988,0;4.6347,.2766,0;7.4226,.0268,0;5.2269,-.9954,0;5.4395,1.4173,0;.868,-.4978,0;6.6239,-1.1269,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;-.4327,-.2506,0;5.2651,-1.1506,0;6.7862,1.7969,0;7.3133,1.4284,0;4.2247,-.0095,0;4.2821,.6311,0;7.8318,.3142,0;7.7773,-.3255,0;5.2682,-1.4937,0;4.7436,-1.1235,0;5.2284,1.8706,0;

Duplicates CHEMBL109406_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109406_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109406_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109406_p0.sdf

Formula	C₁₄H₁₄N₂O
MW	226.28
InChIKey	NXIFJNOHOQFSCE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.8322
PSA	29.27
MR	70.718
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.73113
PM7_Total_Energy_ev	-2574.14305
PM7_Electronic_Energy_ev	-17047.0351
PM7_Dipole_Debye	1.96854
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	249.02
PM7_COSMO_Volue_cubic_ang	268.37
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	3.0186567178261416
OPENEYE_Name	2-(1-azabicyclo[2.2.2]oct-2-en-3-yl)furo[3,2-b]pyridine
SMILES	c1cc2c(cc(o2)C3=CN4CCC3CC4)nc1
Canonical_SMILES	c1cnc2c(c1)oc(c2)C1=CN2CC[C@H]1CC2
InChI	1/C14H14N2O/c1-2-13-12(15-5-1)8-14(17-13)11-9-16-6-3-10(11)4-7-16/h1-2,5,8-10H,3-4,6-7H2
InChI_3D	1S/C14H14N2O/c1-2-13-12(15-5-1)8-14(17-13)11-9-16-6-3-10(11)4-7-16/h1-2,5,8-10H,3-4,6-7H2
AuxInfo	1/0/N:1,2,10,11,4,12,13,3,8,14,9,5,6,7,15,16,17/E:(3,4)(6,7)/rA:31nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s1;s3;s2d5;d3;;s7d8;;;s10;s11;s9s10s11;d4s5;s8s12s13;s6s7;s1;s2;s3;s4;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.6025,-.7816,0;5.0358,.5024,0;6.8304,1.2988,0;4.6347,.2766,0;7.4226,.0268,0;5.2269,-.9954,0;5.4395,1.4173,0;.868,-.4978,0;6.6239,-1.1269,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;-.4327,-.2506,0;5.2651,-1.1506,0;6.7862,1.7969,0;7.3133,1.4284,0;4.2247,-.0095,0;4.2821,.6311,0;7.8318,.3142,0;7.7773,-.3255,0;5.2682,-1.4937,0;4.7436,-1.1235,0;5.2284,1.8706,0;
Duplicates	CHEMBL109406_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109406_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109406_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109406_p0.sdf