CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104029 (4151)

Formula C₁₂H₁₂F₃NO

MW 243.23

InChIKey FUQHSNMJHLBXKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 2.8068

PSA 20.31

MR 59.052

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.66044

PM7_Total_Energy_ev -3514.61881

PM7_Electronic_Energy_ev -18538.52647

PM7_Dipole_Debye 5.72889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 266.68

PM7_COSMO_Volue_cubic_ang 278.09

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -5.157

PM7_Electronigativity_ev 5.157

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 3.204174578313253

OPENEYE_Name (~{E})-~{N},~{N}-dimethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

SMILES c1cc(cc(c1)C(F)(F)F)C=CC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)/C=C/c1cccc(c1)C(F)(F)F

InChI 1/C12H12F3NO/c1-16(2)11(17)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-8H,1-2H3

InChI_3D 1S/C12H12F3NO/c1-16(2)11(17)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-8H,1-2H3/b7-6+

AuxInfo 1/0/N:10,11,1,2,3,7,8,4,5,6,9,12,15,16,17,13,14/E:(1,2)(13,14,15)/rA:29nCCCCCCCCCCCCNOFFFHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;;s6;s9s10s11;d9;s12;s12;s12;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;3.2485,.119,0;3.25,1.119,0;4.1182,2.6178,0;4.982,1.1165,0;0,3.0104,0;4.1167,1.6178,0;2.3847,1.6203,0;-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;2.381,-.8797,0;3.6812,-.1316,0;3.6182,2.6185,0;4.6182,2.6171,0;4.1189,3.1178,0;5.2327,1.5492,0;4.7314,.6839,0;5.4147,.8659,0;

Duplicates CHEMBL104029

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104029.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104029.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104029.sdf

Formula	C₁₂H₁₂F₃NO
MW	243.23
InChIKey	FUQHSNMJHLBXKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	2.8068
PSA	20.31
MR	59.052
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.66044
PM7_Total_Energy_ev	-3514.61881
PM7_Electronic_Energy_ev	-18538.52647
PM7_Dipole_Debye	5.72889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	266.68
PM7_COSMO_Volue_cubic_ang	278.09
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-5.157
PM7_Electronigativity_ev	5.157
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	3.204174578313253
OPENEYE_Name	(~{E})-~{N},~{N}-dimethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)C(F)(F)F)C=CC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)/C=C/c1cccc(c1)C(F)(F)F
InChI	1/C12H12F3NO/c1-16(2)11(17)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-8H,1-2H3
InChI_3D	1S/C12H12F3NO/c1-16(2)11(17)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-8H,1-2H3/b7-6+
AuxInfo	1/0/N:10,11,1,2,3,7,8,4,5,6,9,12,15,16,17,13,14/E:(1,2)(13,14,15)/rA:29nCCCCCCCCCCCCNOFFFHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;;s6;s9s10s11;d9;s12;s12;s12;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;3.2485,.119,0;3.25,1.119,0;4.1182,2.6178,0;4.982,1.1165,0;0,3.0104,0;4.1167,1.6178,0;2.3847,1.6203,0;-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;2.381,-.8797,0;3.6812,-.1316,0;3.6182,2.6185,0;4.6182,2.6171,0;4.1189,3.1178,0;5.2327,1.5492,0;4.7314,.6839,0;5.4147,.8659,0;
Duplicates	CHEMBL104029
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104029.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104029.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104029.sdf