CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184026_p7 (98760)

Formula C₁₁H₁₅F₃NO₂

MW 250.24

InChIKey LYXGNMLWYONZID-VCNNHVKRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 1.507

PSA 46.1

MR 58.1661

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.56753

PM7_Total_Energy_ev -3720.74407

PM7_Electronic_Energy_ev -21401.22783

PM7_Dipole_Debye 25.00911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.683

PM7_LUMO_Energy_ev -3.977

PM7_COSMO_Area_square_ang 266.09

PM7_COSMO_Volue_cubic_ang 282.39

PM7_Electron_Affinity_ev 3.977

PM7_Ionization_Energy_ev 11.683

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -7.83

PM7_Electronigativity_ev 7.83

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 7.955995328315598

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

SMILES c1c(c(cc(c1OC)C(F)(F)F)OC)CC[NH3+]

Canonical_SMILES [NH3+]CCc1cc(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/p+1/fC11H15F3NO2/h15H/q+1

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/p+1

AuxInfo 1/1/N:7,8,9,10,1,2,3,4,5,6,11,15,16,17,12,13,14/E:(12,13,14)/F:m/E:m/rA:32nCCCCCCCCCCCN+OOFFFHHHHHHHHHHHHHHH/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;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;2.1311,-.8123,0;2.6324,.053,0;3.4977,-.4483,0;2.9964,-1.3136,0;4.363,-.9496,0;3.8617,-1.8149,0;4.545,-1.6328,0;

Duplicates ChEBI184026_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184026_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184026_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184026_p7.sdf

Formula	C₁₁H₁₅F₃NO₂
MW	250.24
InChIKey	LYXGNMLWYONZID-VCNNHVKRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	1.507
PSA	46.1
MR	58.1661
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.56753
PM7_Total_Energy_ev	-3720.74407
PM7_Electronic_Energy_ev	-21401.22783
PM7_Dipole_Debye	25.00911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.683
PM7_LUMO_Energy_ev	-3.977
PM7_COSMO_Area_square_ang	266.09
PM7_COSMO_Volue_cubic_ang	282.39
PM7_Electron_Affinity_ev	3.977
PM7_Ionization_Energy_ev	11.683
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-7.83
PM7_Electronigativity_ev	7.83
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	7.955995328315598
OPENEYE_Name	2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethylammonium
SMILES	c1c(c(cc(c1OC)C(F)(F)F)OC)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1cc(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/p+1/fC11H15F3NO2/h15H/q+1
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/p+1
AuxInfo	1/1/N:7,8,9,10,1,2,3,4,5,6,11,15,16,17,12,13,14/E:(12,13,14)/F:m/E:m/rA:32nCCCCCCCCCCCN+OOFFFHHHHHHHHHHHHHHH/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;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;2.1311,-.8123,0;2.6324,.053,0;3.4977,-.4483,0;2.9964,-1.3136,0;4.363,-.9496,0;3.8617,-1.8149,0;4.545,-1.6328,0;
Duplicates	ChEBI184026_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184026_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184026_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184026_p7.sdf