CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06851 (6168)

Formula C₁₂H₁₂N₂

MW 184.24

InChIKey BJXLHKJBRORJJJ-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.7667

PSA 24.92

MR 58.0297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.49788

PM7_Total_Energy_ev -2007.53118

PM7_Electronic_Energy_ev -11675.21628

PM7_Dipole_Debye 2.27459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.178

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 229.63

PM7_COSMO_Volue_cubic_ang 235.64

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.178

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -4.3765

PM7_Electronigativity_ev 4.3765

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 2.519236123898461

OPENEYE_Name ~{N}-(3-pyridylmethyl)aniline

SMILES c1ccc(cc1)NCc2cccnc2

Canonical_SMILES c1ccc(cc1)NCc1cccnc1

InChI 1/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2

InChI_3D 1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,12,10,11,13,14/E:(2,3)(6,7)/rA:26nCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;s10;d8s9;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s14;/rC:2.5937,-3.5154,0;1.727,-3.0166,0;3.462,-3.0192,0;-.8675,.4975,0;;1.7284,-2.0115,0;3.4634,-2.014,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;2.593,-4.0154,0;1.2939,-3.2667,0;3.8942,-3.2704,0;-1.3001,.2469,0;0,-.5,0;1.295,-1.7621,0;3.8975,-1.7659,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates DB06851

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06851.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06851.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06851.sdf

Formula	C₁₂H₁₂N₂
MW	184.24
InChIKey	BJXLHKJBRORJJJ-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.7667
PSA	24.92
MR	58.0297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.49788
PM7_Total_Energy_ev	-2007.53118
PM7_Electronic_Energy_ev	-11675.21628
PM7_Dipole_Debye	2.27459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.178
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	229.63
PM7_COSMO_Volue_cubic_ang	235.64
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.178
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-4.3765
PM7_Electronigativity_ev	4.3765
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	2.519236123898461
OPENEYE_Name	~{N}-(3-pyridylmethyl)aniline
SMILES	c1ccc(cc1)NCc2cccnc2
Canonical_SMILES	c1ccc(cc1)NCc1cccnc1
InChI	1/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2
InChI_3D	1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,12,10,11,13,14/E:(2,3)(6,7)/rA:26nCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;s10;d8s9;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s14;/rC:2.5937,-3.5154,0;1.727,-3.0166,0;3.462,-3.0192,0;-.8675,.4975,0;;1.7284,-2.0115,0;3.4634,-2.014,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;2.593,-4.0154,0;1.2939,-3.2667,0;3.8942,-3.2704,0;-1.3001,.2469,0;0,-.5,0;1.295,-1.7621,0;3.8975,-1.7659,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	DB06851
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06851.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06851.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06851.sdf