CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101799 (1932)

Formula C₁₁H₁₀N₂

MW 170.21

InChIKey LECLRDWVJRSFSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.452

PSA 25.78

MR 52.434

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.13687

PM7_Total_Energy_ev -1857.89414

PM7_Electronic_Energy_ev -10377.60386

PM7_Dipole_Debye 0.78748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 209.26

PM7_COSMO_Volue_cubic_ang 212.94

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 3.0186888895355604

OPENEYE_Name 5-methyl-2-(2-pyridyl)pyridine

SMILES c1ccnc(c1)c2ccc(cn2)C

Canonical_SMILES Cc1ccc(nc1)c1ccccn1

InChI 1/C11H10N2/c1-9-5-6-11(13-8-9)10-4-2-3-7-12-10/h2-8H,1H3

InChI_3D 1S/C11H10N2/c1-9-5-6-11(13-8-9)10-4-2-3-7-12-10/h2-8H,1H3

AuxInfo 1/0/N:11,1,2,4,3,5,6,7,8,9,10,12,13/rA:23nCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5s9;s8;d6s9;s7d10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;/rC:;-.8675,.4975,0;3.4701,1.9898,0;.8675,.4975,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;3.4789,2.9898,0;.8675,1.5027,0;1.735,2.0001,0;4.3486,3.4834,0;0,2.0104,0;1.735,3.0053,0;0,-.5,0;-1.3001,.2469,0;3.9016,1.7373,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;4.1018,3.9183,0;4.5954,3.0486,0;4.7834,3.7303,0;

Duplicates CHEMBL101799

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101799.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101799.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101799.sdf

Formula	C₁₁H₁₀N₂
MW	170.21
InChIKey	LECLRDWVJRSFSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.452
PSA	25.78
MR	52.434
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.13687
PM7_Total_Energy_ev	-1857.89414
PM7_Electronic_Energy_ev	-10377.60386
PM7_Dipole_Debye	0.78748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	209.26
PM7_COSMO_Volue_cubic_ang	212.94
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	3.0186888895355604
OPENEYE_Name	5-methyl-2-(2-pyridyl)pyridine
SMILES	c1ccnc(c1)c2ccc(cn2)C
Canonical_SMILES	Cc1ccc(nc1)c1ccccn1
InChI	1/C11H10N2/c1-9-5-6-11(13-8-9)10-4-2-3-7-12-10/h2-8H,1H3
InChI_3D	1S/C11H10N2/c1-9-5-6-11(13-8-9)10-4-2-3-7-12-10/h2-8H,1H3
AuxInfo	1/0/N:11,1,2,4,3,5,6,7,8,9,10,12,13/rA:23nCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5s9;s8;d6s9;s7d10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;/rC:;-.8675,.4975,0;3.4701,1.9898,0;.8675,.4975,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;3.4789,2.9898,0;.8675,1.5027,0;1.735,2.0001,0;4.3486,3.4834,0;0,2.0104,0;1.735,3.0053,0;0,-.5,0;-1.3001,.2469,0;3.9016,1.7373,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;4.1018,3.9183,0;4.5954,3.0486,0;4.7834,3.7303,0;
Duplicates	CHEMBL101799
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101799.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101799.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101799.sdf