CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195055 (108249)

Formula C₁₁H₁₀N₂

MW 170.21

InChIKey FLIQYTXJLWGVBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.912

PSA 38.91

MR 54.0774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.99237

PM7_Total_Energy_ev -1857.8506

PM7_Electronic_Energy_ev -10354.32199

PM7_Dipole_Debye 3.61255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 208.58

PM7_COSMO_Volue_cubic_ang 211.58

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -4.392

PM7_Electronigativity_ev 4.392

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 2.35699706744868

OPENEYE_Name 6-phenylpyridin-3-amine

SMILES c1ccc(cc1)c2ccc(cn2)N

Canonical_SMILES Nc1ccc(nc1)c1ccccc1

InChI 1/C11H10N2/c12-10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,12H2

InChI_3D 1S/C11H10N2/c12-10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12/E:(2,3)(4,5)/rA:23nCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7s9;s8d11;s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI195055

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195055.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195055.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195055.sdf

Formula	C₁₁H₁₀N₂
MW	170.21
InChIKey	FLIQYTXJLWGVBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.912
PSA	38.91
MR	54.0774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.99237
PM7_Total_Energy_ev	-1857.8506
PM7_Electronic_Energy_ev	-10354.32199
PM7_Dipole_Debye	3.61255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	208.58
PM7_COSMO_Volue_cubic_ang	211.58
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-4.392
PM7_Electronigativity_ev	4.392
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	2.35699706744868
OPENEYE_Name	6-phenylpyridin-3-amine
SMILES	c1ccc(cc1)c2ccc(cn2)N
Canonical_SMILES	Nc1ccc(nc1)c1ccccc1
InChI	1/C11H10N2/c12-10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,12H2
InChI_3D	1S/C11H10N2/c12-10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12/E:(2,3)(4,5)/rA:23nCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7s9;s8d11;s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI195055
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195055.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195055.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195055.sdf