CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34377 (10907)

Formula C₁₃H₉NO

MW 195.22

InChIKey LGTULKCVKOMQDR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.4948

PSA 26.03

MR 59.445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.29391

PM7_Total_Energy_ev -2198.23631

PM7_Electronic_Energy_ev -12663.21714

PM7_Dipole_Debye 2.60172

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 224

PM7_COSMO_Volue_cubic_ang 231.67

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -5.0825

PM7_Electronigativity_ev 5.0825

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 3.2644769682800456

OPENEYE_Name 4-(benzofuran-2-yl)pyridine

SMILES c1ccc2c(c1)cc(o2)c3ccncc3

Canonical_SMILES n1ccc(cc1)c1cc2c(o1)cccc2

InChI 1/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H

InChI_3D 1S/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,7,11,10,12,13,14,15/E:(5,6)(7,8)/rA:24nCCCCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;d3s7;s5d6;d4s10;d7s11;s8d9;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:.5021,-4.2858,0;-.5037,-4.2858,0;1,-3.4179,0;-1.0116,-3.4177,0;-.8675,.4975,0;.8675,.4975,0;.8148,-1.592,0;-.8675,1.5027,0;.8675,1.5027,0;.5034,-2.5498,0;;-.5036,-2.5498,0;0,-1,0;0,2.0104,0;-.8146,-1.592,0;.7527,-4.7185,0;-.7524,-4.7195,0;1.5,-3.4181,0;-1.5116,-3.4177,0;-1.3001,.2469,0;1.3001,.2469,0;1.2903,-1.4376,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI34377

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34377.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34377.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34377.sdf

Formula	C₁₃H₉NO
MW	195.22
InChIKey	LGTULKCVKOMQDR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.4948
PSA	26.03
MR	59.445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.29391
PM7_Total_Energy_ev	-2198.23631
PM7_Electronic_Energy_ev	-12663.21714
PM7_Dipole_Debye	2.60172
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	224
PM7_COSMO_Volue_cubic_ang	231.67
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-5.0825
PM7_Electronigativity_ev	5.0825
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	3.2644769682800456
OPENEYE_Name	4-(benzofuran-2-yl)pyridine
SMILES	c1ccc2c(c1)cc(o2)c3ccncc3
Canonical_SMILES	n1ccc(cc1)c1cc2c(o1)cccc2
InChI	1/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H
InChI_3D	1S/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,7,11,10,12,13,14,15/E:(5,6)(7,8)/rA:24nCCCCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;d3s7;s5d6;d4s10;d7s11;s8d9;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:.5021,-4.2858,0;-.5037,-4.2858,0;1,-3.4179,0;-1.0116,-3.4177,0;-.8675,.4975,0;.8675,.4975,0;.8148,-1.592,0;-.8675,1.5027,0;.8675,1.5027,0;.5034,-2.5498,0;;-.5036,-2.5498,0;0,-1,0;0,2.0104,0;-.8146,-1.592,0;.7527,-4.7185,0;-.7524,-4.7195,0;1.5,-3.4181,0;-1.5116,-3.4177,0;-1.3001,.2469,0;1.3001,.2469,0;1.2903,-1.4376,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI34377
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34377.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34377.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34377.sdf