CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11889_p0 (9613)

Formula C₁₃H₁₄N₂

MW 198.27

InChIKey FWUQWDCOOWEXRY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.0244

PSA 38.91

MR 61.2044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.32343

PM7_Total_Energy_ev -2157.5513

PM7_Electronic_Energy_ev -13817.03884

PM7_Dipole_Debye 3.88286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 233.89

PM7_COSMO_Volue_cubic_ang 261.94

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 9.41

PM7_Global_Hardness_ev 4.705

PM7_Global_Softness_ev 0.21253985122210414

PM7_Chemical_Potential_ev -4.798

PM7_Electronigativity_ev 4.798

PM7_Back_Donation_Energy_ev -1.17625

PM7_Electrophilicity_ev 2.44641912858661

OPENEYE_Name (1~{S})-1-phenyl-2-(2-pyridyl)ethanamine

SMILES c1ccc(cc1)C(Cc2ccccn2)N

Canonical_SMILES N[C@H](c1ccccc1)Cc1ccccn1

InChI 1/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2

InChI_3D 1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,12,10,11,13,15,14/E:(2,3)(6,7)/rA:29cCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;s11;s10s12;d9s11;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s15;s15;/rC:5.8646,4.3682,0;5.8646,3.3681,0;5.0015,4.8732,0;;-.8675,.4975,0;4.9926,2.8681,0;4.1295,4.3732,0;.8675,.4975,0;-.8675,1.5027,0;4.1206,3.3681,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.0999,1.6301,0;6.2984,4.6169,0;6.2972,3.1175,0;5.0037,5.3732,0;0,-.5,0;-1.3001,.2469,0;4.9926,2.3681,0;3.698,4.6258,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.5999,1.6286,0;2.8487,1.1978,0;

Duplicates DB11889_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11889_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11889_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11889_p0.sdf

Formula	C₁₃H₁₄N₂
MW	198.27
InChIKey	FWUQWDCOOWEXRY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.0244
PSA	38.91
MR	61.2044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.32343
PM7_Total_Energy_ev	-2157.5513
PM7_Electronic_Energy_ev	-13817.03884
PM7_Dipole_Debye	3.88286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	233.89
PM7_COSMO_Volue_cubic_ang	261.94
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	9.41
PM7_Global_Hardness_ev	4.705
PM7_Global_Softness_ev	0.21253985122210414
PM7_Chemical_Potential_ev	-4.798
PM7_Electronigativity_ev	4.798
PM7_Back_Donation_Energy_ev	-1.17625
PM7_Electrophilicity_ev	2.44641912858661
OPENEYE_Name	(1~{S})-1-phenyl-2-(2-pyridyl)ethanamine
SMILES	c1ccc(cc1)C(Cc2ccccn2)N
Canonical_SMILES	N[C@H](c1ccccc1)Cc1ccccn1
InChI	1/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2
InChI_3D	1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,12,10,11,13,15,14/E:(2,3)(6,7)/rA:29cCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;s11;s10s12;d9s11;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s15;s15;/rC:5.8646,4.3682,0;5.8646,3.3681,0;5.0015,4.8732,0;;-.8675,.4975,0;4.9926,2.8681,0;4.1295,4.3732,0;.8675,.4975,0;-.8675,1.5027,0;4.1206,3.3681,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.0999,1.6301,0;6.2984,4.6169,0;6.2972,3.1175,0;5.0037,5.3732,0;0,-.5,0;-1.3001,.2469,0;4.9926,2.3681,0;3.698,4.6258,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.5999,1.6286,0;2.8487,1.1978,0;
Duplicates	DB11889_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11889_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11889_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11889_p0.sdf