CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101165 (1245)

Formula C₁₂H₁₂N₂

MW 184.24

InChIKey NBPGPQJFYXNFKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

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 2.57

logP 2.7604

PSA 25.78

MR 57.4

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.1665

PM7_Total_Energy_ev -2008.1009

PM7_Electronic_Energy_ev -11866.64859

PM7_Dipole_Debye 0.12544

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 227.74

PM7_COSMO_Volue_cubic_ang 232.17

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.9983887362637365

OPENEYE_Name 4-methyl-2-(4-methyl-2-pyridyl)pyridine

SMILES c1cnc(cc1C)c2cc(ccn2)C

Canonical_SMILES Cc1ccnc(c1)c1nccc(c1)C

InChI 1/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3

InChI_3D 1S/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3

AuxInfo 1/0/N:11,12,1,2,5,6,3,4,7,8,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:26nCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:;;;d1;d2;s1d3;s2d4;s3;s4s9;s7;s8;s5d9;s6d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;3.47,3.0053,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;;2.6025,3.5028,0;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;2.6025,4.5028,0;0,2.0104,0;2.6025,1.4924,0;-1.3001,.2469,0;3.9026,3.256,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1025,4.5028,0;3.1025,4.5028,0;2.6025,5.0028,0;

Duplicates CHEMBL101165

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101165.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101165.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101165.sdf

Formula	C₁₂H₁₂N₂
MW	184.24
InChIKey	NBPGPQJFYXNFKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
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	2.57
logP	2.7604
PSA	25.78
MR	57.4
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.1665
PM7_Total_Energy_ev	-2008.1009
PM7_Electronic_Energy_ev	-11866.64859
PM7_Dipole_Debye	0.12544
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	227.74
PM7_COSMO_Volue_cubic_ang	232.17
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.9983887362637365
OPENEYE_Name	4-methyl-2-(4-methyl-2-pyridyl)pyridine
SMILES	c1cnc(cc1C)c2cc(ccn2)C
Canonical_SMILES	Cc1ccnc(c1)c1nccc(c1)C
InChI	1/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3
InChI_3D	1S/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3
AuxInfo	1/0/N:11,12,1,2,5,6,3,4,7,8,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:26nCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:;;;d1;d2;s1d3;s2d4;s3;s4s9;s7;s8;s5d9;s6d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;3.47,3.0053,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;;2.6025,3.5028,0;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;2.6025,4.5028,0;0,2.0104,0;2.6025,1.4924,0;-1.3001,.2469,0;3.9026,3.256,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1025,4.5028,0;3.1025,4.5028,0;2.6025,5.0028,0;
Duplicates	CHEMBL101165
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101165.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101165.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101165.sdf