CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195117_p0 (108310)

Formula C₁₃H₁₁F₃N₂

MW 252.24

InChIKey XQAJYHFQYZEWSE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

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 2.76

logP 3.9264

PSA 38.91

MR 62.3484

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.63414

PM7_Total_Energy_ev -3514.73776

PM7_Electronic_Energy_ev -19146.09895

PM7_Dipole_Debye 2.18508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.675

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 266.51

PM7_COSMO_Volue_cubic_ang 283.91

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 9.675

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -5.524

PM7_Electronigativity_ev 5.524

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 3.6755692604191763

OPENEYE_Name [4-[5-(trifluoromethyl)-2-pyridyl]phenyl]methanamine

SMILES c1cc(ccc1c2ccc(cn2)C(F)(F)F)CN

Canonical_SMILES NCc1ccc(cc1)c1ccc(cn1)C(F)(F)F

InChI 1/C13H11F3N2/c14-13(15,16)11-5-6-12(18-8-11)10-3-1-9(7-17)2-4-10/h1-6,8H,7,17H2

InChI_3D 1S/C13H11F3N2/c14-13(15,16)11-5-6-12(18-8-11)10-3-1-9(7-17)2-4-10/h1-6,8H,7,17H2

AuxInfo 1/0/N:3,4,1,2,5,6,12,7,9,8,10,11,13,16,17,18,15,14/E:(1,2)(3,4)(14,15,16)/rA:29nCCCCCCCCCCCCCNNFFFHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6s8;s9;s10;s7d11;s12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s15;s15;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;-3.479,3.0002,0;.8675,.4975,0;-.8675,1.5027,0;-4.3465,3.4976,0;1.7328,-.0038,0;0,2.0104,0;-5.214,3.9951,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.0978,3.9314,0;-4.5952,3.0639,0;-5.6463,3.7438,0;-5.2155,4.4951,0;

Duplicates ChEBI195117_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195117_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195117_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195117_p0.sdf

Formula	C₁₃H₁₁F₃N₂
MW	252.24
InChIKey	XQAJYHFQYZEWSE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
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	2.76
logP	3.9264
PSA	38.91
MR	62.3484
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.63414
PM7_Total_Energy_ev	-3514.73776
PM7_Electronic_Energy_ev	-19146.09895
PM7_Dipole_Debye	2.18508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.675
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	266.51
PM7_COSMO_Volue_cubic_ang	283.91
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	9.675
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-5.524
PM7_Electronigativity_ev	5.524
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	3.6755692604191763
OPENEYE_Name	[4-[5-(trifluoromethyl)-2-pyridyl]phenyl]methanamine
SMILES	c1cc(ccc1c2ccc(cn2)C(F)(F)F)CN
Canonical_SMILES	NCc1ccc(cc1)c1ccc(cn1)C(F)(F)F
InChI	1/C13H11F3N2/c14-13(15,16)11-5-6-12(18-8-11)10-3-1-9(7-17)2-4-10/h1-6,8H,7,17H2
InChI_3D	1S/C13H11F3N2/c14-13(15,16)11-5-6-12(18-8-11)10-3-1-9(7-17)2-4-10/h1-6,8H,7,17H2
AuxInfo	1/0/N:3,4,1,2,5,6,12,7,9,8,10,11,13,16,17,18,15,14/E:(1,2)(3,4)(14,15,16)/rA:29nCCCCCCCCCCCCCNNFFFHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6s8;s9;s10;s7d11;s12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s7;s12;s12;s15;s15;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;-3.479,3.0002,0;.8675,.4975,0;-.8675,1.5027,0;-4.3465,3.4976,0;1.7328,-.0038,0;0,2.0104,0;-5.214,3.9951,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.0978,3.9314,0;-4.5952,3.0639,0;-5.6463,3.7438,0;-5.2155,4.4951,0;
Duplicates	ChEBI195117_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195117_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195117_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195117_p0.sdf