CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195078 (108273)

Formula C₁₁H₁₀N₂

MW 170.21

InChIKey BDSBSHZVSVKIHM-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 54.49286

PM7_Total_Energy_ev -1858.04006

PM7_Electronic_Energy_ev -10394.7866

PM7_Dipole_Debye 4.15489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 208.11

PM7_COSMO_Volue_cubic_ang 212.65

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 2.509396052143828

OPENEYE_Name 3-(4-pyridyl)aniline

SMILES c1cc(cc(c1)N)c2ccncc2

Canonical_SMILES Nc1cccc(c1)c1ccncc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,10,9,11,13,12/E:(4,5)(6,7)/rA:23nCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d5s9;d3s6;s7d8;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-.8697,-2.5013,0;-.8653,-1.5013,0;.0001,-3.0052,0;-.8675,.4975,0;.8675,.4975,0;.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;.8743,-2.509,0;0,2.0104,0;1.7396,-3.0103,0;-1.3034,-2.75,0;-1.298,-1.2506,0;-.0021,-3.5052,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7388,-3.5103,0;2.1729,-2.7609,0;

Duplicates ChEBI195078

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195078.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195078.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195078.sdf

Formula	C₁₁H₁₀N₂
MW	170.21
InChIKey	BDSBSHZVSVKIHM-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	54.49286
PM7_Total_Energy_ev	-1858.04006
PM7_Electronic_Energy_ev	-10394.7866
PM7_Dipole_Debye	4.15489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	208.11
PM7_COSMO_Volue_cubic_ang	212.65
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	2.509396052143828
OPENEYE_Name	3-(4-pyridyl)aniline
SMILES	c1cc(cc(c1)N)c2ccncc2
Canonical_SMILES	Nc1cccc(c1)c1ccncc1
InChI	1/C11H10N2/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,12H2
InChI_3D	1S/C11H10N2/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,12H2
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,10,9,11,13,12/E:(4,5)(6,7)/rA:23nCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d5s9;d3s6;s7d8;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-.8697,-2.5013,0;-.8653,-1.5013,0;.0001,-3.0052,0;-.8675,.4975,0;.8675,.4975,0;.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;.8743,-2.509,0;0,2.0104,0;1.7396,-3.0103,0;-1.3034,-2.75,0;-1.298,-1.2506,0;-.0021,-3.5052,0;-1.3001,.2469,0;1.3001,.2469,0;1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7388,-3.5103,0;2.1729,-2.7609,0;
Duplicates	ChEBI195078
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195078.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195078.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195078.sdf