CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177867_s0_p0 (94111)

Formula C₁₁H₁₄F₃NO

MW 233.24

InChIKey CXLOIJUDIPVKOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.0032

PSA 21.26

MR 54.7177

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.96192

PM7_Total_Energy_ev -3418.71799

PM7_Electronic_Energy_ev -18704.73356

PM7_Dipole_Debye 2.52281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 257.47

PM7_COSMO_Volue_cubic_ang 274.54

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 2.902103253182461

OPENEYE_Name (2~{R})-2-methoxy-~{N}-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine

SMILES c1cc(cc(c1)C(F)(F)F)C(CNC)OC

Canonical_SMILES CNC[C@@H](c1cccc(c1)C(F)(F)F)OC

InChI 1/C11H14F3NO/c1-15-7-10(16-2)8-4-3-5-9(6-8)11(12,13)14/h3-6,10,15H,7H2,1-2H3

InChI_3D 1S/C11H14F3NO/c1-15-7-10(16-2)8-4-3-5-9(6-8)11(12,13)14/h3-6,10,15H,7H2,1-2H3/t10-/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,4,9,5,6,10,11,14,15,16,12,13/E:(12,13,14)/rA:30cCCCCCCCCCCCNOFFFHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s9;s6;s7s9;s8s10;s11;s11;s11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4619,-2.0063,0;.7303,-1.7344,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;3.4634,-1.0063,0;1.2315,-.8691,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;2.8487,-.0724,0;2.3475,-.9377,0;1.9834,.4289,0;3.8968,-.7569,0;

Duplicates ChEBI177867_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177867_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177867_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177867_s0_p0.sdf

Formula	C₁₁H₁₄F₃NO
MW	233.24
InChIKey	CXLOIJUDIPVKOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.0032
PSA	21.26
MR	54.7177
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.96192
PM7_Total_Energy_ev	-3418.71799
PM7_Electronic_Energy_ev	-18704.73356
PM7_Dipole_Debye	2.52281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	257.47
PM7_COSMO_Volue_cubic_ang	274.54
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	2.902103253182461
OPENEYE_Name	(2~{R})-2-methoxy-~{N}-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILES	c1cc(cc(c1)C(F)(F)F)C(CNC)OC
Canonical_SMILES	CNC[C@@H](c1cccc(c1)C(F)(F)F)OC
InChI	1/C11H14F3NO/c1-15-7-10(16-2)8-4-3-5-9(6-8)11(12,13)14/h3-6,10,15H,7H2,1-2H3
InChI_3D	1S/C11H14F3NO/c1-15-7-10(16-2)8-4-3-5-9(6-8)11(12,13)14/h3-6,10,15H,7H2,1-2H3/t10-/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,4,9,5,6,10,11,14,15,16,12,13/E:(12,13,14)/rA:30cCCCCCCCCCCCNOFFFHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s9;s6;s7s9;s8s10;s11;s11;s11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4619,-2.0063,0;.7303,-1.7344,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;3.4634,-1.0063,0;1.2315,-.8691,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;2.8487,-.0724,0;2.3475,-.9377,0;1.9834,.4289,0;3.8968,-.7569,0;
Duplicates	ChEBI177867_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177867_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177867_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177867_s0_p0.sdf