CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184026_p0 (98759)

Formula C₁₁H₁₄F₃NO₂

MW 249.24

InChIKey LYXGNMLWYONZID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.9241

PSA 44.48

MR 56.9084

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.01138

PM7_Total_Energy_ev -3713.85956

PM7_Electronic_Energy_ev -21078.95488

PM7_Dipole_Debye 3.49717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 264.83

PM7_COSMO_Volue_cubic_ang 280.61

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 2.810357718612604

OPENEYE_Name 2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethanamine

SMILES c1c(c(cc(c1OC)C(F)(F)F)OC)CCN

Canonical_SMILES NCCc1cc(OC)c(cc1OC)C(F)(F)F

InChI 1/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3

InChI_3D 1S/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,15,16,17,12,13,14/E:(12,13,14)/rA:31nCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;s3;s9;s4;s10;s5s7;s6s8;s11;s11;s11;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;.866,3.5104,0;2.3818,-.3797,0;3.2471,-.881,0;-1.735,2.0001,0;4.1124,-1.3822,0;0,-1,0;0,3.0104,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.3012,1.7514,0;-1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;2.6324,.053,0;2.1311,-.8123,0;3.4977,-.4483,0;2.9964,-1.3136,0;4.5457,-1.1328,0;4.1116,-1.8822,0;

Duplicates ChEBI184026_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184026_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184026_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184026_p0.sdf

Formula	C₁₁H₁₄F₃NO₂
MW	249.24
InChIKey	LYXGNMLWYONZID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.9241
PSA	44.48
MR	56.9084
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.01138
PM7_Total_Energy_ev	-3713.85956
PM7_Electronic_Energy_ev	-21078.95488
PM7_Dipole_Debye	3.49717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	264.83
PM7_COSMO_Volue_cubic_ang	280.61
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	2.810357718612604
OPENEYE_Name	2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethanamine
SMILES	c1c(c(cc(c1OC)C(F)(F)F)OC)CCN
Canonical_SMILES	NCCc1cc(OC)c(cc1OC)C(F)(F)F
InChI	1/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3
InChI_3D	1S/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,15,16,17,12,13,14/E:(12,13,14)/rA:31nCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;s3;s9;s4;s10;s5s7;s6s8;s11;s11;s11;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;.866,3.5104,0;2.3818,-.3797,0;3.2471,-.881,0;-1.735,2.0001,0;4.1124,-1.3822,0;0,-1,0;0,3.0104,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.3012,1.7514,0;-1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;2.6324,.053,0;2.1311,-.8123,0;3.4977,-.4483,0;2.9964,-1.3136,0;4.5457,-1.1328,0;4.1116,-1.8822,0;
Duplicates	ChEBI184026_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184026_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184026_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184026_p0.sdf