CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194995_p0 (108195)

Formula C₁₃H₁₄N₂

MW 198.27

InChIKey PXCMPGTVPUZXRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.8589

PSA 24.92

MR 62.2477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.07739

PM7_Total_Energy_ev -2157.39694

PM7_Electronic_Energy_ev -13289.47914

PM7_Dipole_Debye 4.794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 247.83

PM7_COSMO_Volue_cubic_ang 258.11

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 2.7235581335321783

OPENEYE_Name ~{N}-methyl-1-[3-(4-pyridyl)phenyl]methanamine

SMILES c1cc(cc(c1)CNC)c2ccncc2

Canonical_SMILES CNCc1cccc(c1)c1ccncc1

InChI 1/C13H14N2/c1-14-10-11-3-2-4-13(9-11)12-5-7-15-8-6-12/h2-9,14H,10H2,1H3

InChI_3D 1S/C13H14N2/c1-14-10-11-3-2-4-13(9-11)12-5-7-15-8-6-12/h2-9,14H,10H2,1H3

AuxInfo 1/0/N:12,1,3,2,4,5,7,8,6,13,11,10,9,15,14/E:(5,6)(7,8)/rA:29nCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d5s9;d3s6;;s11;s7d8;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s15;/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;-3.4716,-3.0128,0;-1.7396,-3.0103,0;0,2.0104,0;-2.6049,-3.5115,0;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;-3.721,-3.4461,0;-3.2222,-2.5794,0;-3.905,-2.7634,0;-1.4889,-3.4429,0;-1.9902,-2.5776,0;-2.6041,-4.0115,0;

Duplicates ChEBI194995_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194995_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194995_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194995_p0.sdf

Formula	C₁₃H₁₄N₂
MW	198.27
InChIKey	PXCMPGTVPUZXRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.8589
PSA	24.92
MR	62.2477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.07739
PM7_Total_Energy_ev	-2157.39694
PM7_Electronic_Energy_ev	-13289.47914
PM7_Dipole_Debye	4.794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	247.83
PM7_COSMO_Volue_cubic_ang	258.11
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	2.7235581335321783
OPENEYE_Name	~{N}-methyl-1-[3-(4-pyridyl)phenyl]methanamine
SMILES	c1cc(cc(c1)CNC)c2ccncc2
Canonical_SMILES	CNCc1cccc(c1)c1ccncc1
InChI	1/C13H14N2/c1-14-10-11-3-2-4-13(9-11)12-5-7-15-8-6-12/h2-9,14H,10H2,1H3
InChI_3D	1S/C13H14N2/c1-14-10-11-3-2-4-13(9-11)12-5-7-15-8-6-12/h2-9,14H,10H2,1H3
AuxInfo	1/0/N:12,1,3,2,4,5,7,8,6,13,11,10,9,15,14/E:(5,6)(7,8)/rA:29nCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d5s9;d3s6;;s11;s7d8;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s15;/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;-3.4716,-3.0128,0;-1.7396,-3.0103,0;0,2.0104,0;-2.6049,-3.5115,0;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;-3.721,-3.4461,0;-3.2222,-2.5794,0;-3.905,-2.7634,0;-1.4889,-3.4429,0;-1.9902,-2.5776,0;-2.6041,-4.0115,0;
Duplicates	ChEBI194995_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194995_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194995_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194995_p0.sdf