CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195117_p7 (108311)

Formula C₁₃H₁₂F₃N₂

MW 253.25

InChIKey XQAJYHFQYZEWSE-FIXOQGSSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.5093

PSA 40.53

MR 63.6061

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.38563

PM7_Total_Energy_ev -3521.42519

PM7_Electronic_Energy_ev -19410.26698

PM7_Dipole_Debye 28.97989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.776

PM7_LUMO_Energy_ev -4.547

PM7_COSMO_Area_square_ang 268.78

PM7_COSMO_Volue_cubic_ang 285.53

PM7_Electron_Affinity_ev 4.547

PM7_Ionization_Energy_ev 12.776

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -8.6615

PM7_Electronigativity_ev 8.6615

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 9.11673134645765

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

SMILES c1cc(ccc1c2ccc(cn2)C(F)(F)F)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(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/p+1/fC13H12F3N2/h17H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:30nCCCCCCCCCCCCCNN+FFFHHHHHHHHHHHH/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;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;-4.9653,4.4288,0;-5.4627,3.5613,0;-5.6478,4.2438,0;

Duplicates ChEBI195117_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195117_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195117_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195117_p7.sdf

Formula	C₁₃H₁₂F₃N₂
MW	253.25
InChIKey	XQAJYHFQYZEWSE-FIXOQGSSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.5093
PSA	40.53
MR	63.6061
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.38563
PM7_Total_Energy_ev	-3521.42519
PM7_Electronic_Energy_ev	-19410.26698
PM7_Dipole_Debye	28.97989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.776
PM7_LUMO_Energy_ev	-4.547
PM7_COSMO_Area_square_ang	268.78
PM7_COSMO_Volue_cubic_ang	285.53
PM7_Electron_Affinity_ev	4.547
PM7_Ionization_Energy_ev	12.776
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-8.6615
PM7_Electronigativity_ev	8.6615
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	9.11673134645765
OPENEYE_Name	[4-[5-(trifluoromethyl)-2-pyridyl]phenyl]methylammonium
SMILES	c1cc(ccc1c2ccc(cn2)C(F)(F)F)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(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/p+1/fC13H12F3N2/h17H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:30nCCCCCCCCCCCCCNN+FFFHHHHHHHHHHHH/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;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;-4.9653,4.4288,0;-5.4627,3.5613,0;-5.6478,4.2438,0;
Duplicates	ChEBI195117_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195117_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195117_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195117_p7.sdf