CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177867_s0_p7 (94112)

Formula C₁₁H₁₅F₃NO

MW 234.25

InChIKey CXLOIJUDIPVKOU-RUTUSVDVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 1.5861

PSA 25.84

MR 55.9754

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.60842

PM7_Total_Energy_ev -3425.72223

PM7_Electronic_Energy_ev -19088.95616

PM7_Dipole_Debye 18.40899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.226

PM7_LUMO_Energy_ev -4.089

PM7_COSMO_Area_square_ang 259.21

PM7_COSMO_Volue_cubic_ang 277.92

PM7_Electron_Affinity_ev 4.089

PM7_Ionization_Energy_ev 13.226

PM7_Energy_Gap_ev 9.137

PM7_Global_Hardness_ev 4.5685

PM7_Global_Softness_ev 0.2188902265513845

PM7_Chemical_Potential_ev -8.6575

PM7_Electronigativity_ev 8.6575

PM7_Back_Donation_Energy_ev -1.142125

PM7_Electrophilicity_ev 8.203163647805626

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

SMILES c1cc(cc(c1)C(F)(F)F)C(C[NH2+]C)OC

Canonical_SMILES C[NH2+]C[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/p+1/fC11H15F3NO/h15H/q+1

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/p+1/t10-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,4,9,5,6,10,11,14,15,16,12,13/E:(12,13,14)/F:m/E:m/rA:31cCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHH/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;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3287,-1.5075,0;.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;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7581,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;3.714,-.5736,0;3.2128,-1.4389,0;

Duplicates ChEBI177867_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177867_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177867_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177867_s0_p7.sdf

Formula	C₁₁H₁₅F₃NO
MW	234.25
InChIKey	CXLOIJUDIPVKOU-RUTUSVDVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	1.5861
PSA	25.84
MR	55.9754
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.60842
PM7_Total_Energy_ev	-3425.72223
PM7_Electronic_Energy_ev	-19088.95616
PM7_Dipole_Debye	18.40899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.226
PM7_LUMO_Energy_ev	-4.089
PM7_COSMO_Area_square_ang	259.21
PM7_COSMO_Volue_cubic_ang	277.92
PM7_Electron_Affinity_ev	4.089
PM7_Ionization_Energy_ev	13.226
PM7_Energy_Gap_ev	9.137
PM7_Global_Hardness_ev	4.5685
PM7_Global_Softness_ev	0.2188902265513845
PM7_Chemical_Potential_ev	-8.6575
PM7_Electronigativity_ev	8.6575
PM7_Back_Donation_Energy_ev	-1.142125
PM7_Electrophilicity_ev	8.203163647805626
OPENEYE_Name	[(2~{R})-2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]-methyl-ammonium
SMILES	c1cc(cc(c1)C(F)(F)F)C(C[NH2+]C)OC
Canonical_SMILES	C[NH2+]C[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/p+1/fC11H15F3NO/h15H/q+1
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/p+1/t10-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,4,9,5,6,10,11,14,15,16,12,13/E:(12,13,14)/F:m/E:m/rA:31cCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHH/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;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3287,-1.5075,0;.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;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7581,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;3.714,-.5736,0;3.2128,-1.4389,0;
Duplicates	ChEBI177867_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177867_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177867_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177867_s0_p7.sdf