CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195076 (108271)

Formula C₁₁H₁₀N₂

MW 170.21

InChIKey DKFDPLVNPGJNDE-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 1.86

logP 2.912

PSA 38.91

MR 54.0774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.78773

PM7_Total_Energy_ev -1858.03119

PM7_Electronic_Energy_ev -10342.52368

PM7_Dipole_Debye 4.33733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 207.99

PM7_COSMO_Volue_cubic_ang 213.04

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.3415

PM7_Electronigativity_ev 4.3415

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.3095971388310255

OPENEYE_Name 4-(3-pyridyl)aniline

SMILES c1cc(cnc1)c2ccc(cc2)N

Canonical_SMILES Nc1ccc(cc1)c1cccnc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12/E:(3,4)(5,6)/rA:23nCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;4.3377,-1.5127,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7711,-1.2634,0;4.337,-2.0127,0;

Duplicates ChEBI195076

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195076.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195076.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195076.sdf

Formula	C₁₁H₁₀N₂
MW	170.21
InChIKey	DKFDPLVNPGJNDE-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	1.86
logP	2.912
PSA	38.91
MR	54.0774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.78773
PM7_Total_Energy_ev	-1858.03119
PM7_Electronic_Energy_ev	-10342.52368
PM7_Dipole_Debye	4.33733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	207.99
PM7_COSMO_Volue_cubic_ang	213.04
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.3415
PM7_Electronigativity_ev	4.3415
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.3095971388310255
OPENEYE_Name	4-(3-pyridyl)aniline
SMILES	c1cc(cnc1)c2ccc(cc2)N
Canonical_SMILES	Nc1ccc(cc1)c1cccnc1
InChI	1/C11H10N2/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h1-8H,12H2
InChI_3D	1S/C11H10N2/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h1-8H,12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12/E:(3,4)(5,6)/rA:23nCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;4.3377,-1.5127,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7711,-1.2634,0;4.337,-2.0127,0;
Duplicates	ChEBI195076
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195076.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195076.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195076.sdf