CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107281 (7764)

Formula C₁₀H₈F₃NO

MW 215.18

InChIKey VETMUDCRMKPGOI-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.9042

PSA 43.09

MR 49.2494

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.79811

PM7_Total_Energy_ev -3215.23714

PM7_Electronic_Energy_ev -15265.44936

PM7_Dipole_Debye 5.68158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.137

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 229.84

PM7_COSMO_Volue_cubic_ang 233.95

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 10.137

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -5.639

PM7_Electronigativity_ev 5.639

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 3.5347177634504225

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

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

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

InChI 1/C10H8F3NO/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H2,14,15)/f/h14H2

InChI_3D 1S/C10H8F3NO/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H2,14,15)/b5-4+

AuxInfo 1/1/N:1,2,3,7,8,4,5,6,9,10,13,14,15,11,12/E:(11,12,13)/F:m/E:m/rA:23nCCCCCCCCCCNOFFFHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;s6;s9;d9;s10;s10;s10;s1;s2;s3;s4;s7;s8;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;0,3.0104,0;2.5952,-2.505,0;3.4634,-1.0063,0;-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;2.1662,.2456,0;1.298,-1.2531,0;2.1618,-2.7544,0;3.0278,-2.7556,0;

Duplicates CHEMBL107281

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107281.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107281.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107281.sdf

Formula	C₁₀H₈F₃NO
MW	215.18
InChIKey	VETMUDCRMKPGOI-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.9042
PSA	43.09
MR	49.2494
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.79811
PM7_Total_Energy_ev	-3215.23714
PM7_Electronic_Energy_ev	-15265.44936
PM7_Dipole_Debye	5.68158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.137
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	229.84
PM7_COSMO_Volue_cubic_ang	233.95
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	10.137
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-5.639
PM7_Electronigativity_ev	5.639
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	3.5347177634504225
OPENEYE_Name	(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)C(F)(F)F)C=CC(=O)N
Canonical_SMILES	NC(=O)/C=C/c1cccc(c1)C(F)(F)F
InChI	1/C10H8F3NO/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H2,14,15)/f/h14H2
InChI_3D	1S/C10H8F3NO/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H2,14,15)/b5-4+
AuxInfo	1/1/N:1,2,3,7,8,4,5,6,9,10,13,14,15,11,12/E:(11,12,13)/F:m/E:m/rA:23nCCCCCCCCCCNOFFFHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;s6;s9;d9;s10;s10;s10;s1;s2;s3;s4;s7;s8;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;0,3.0104,0;2.5952,-2.505,0;3.4634,-1.0063,0;-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;2.1662,.2456,0;1.298,-1.2531,0;2.1618,-2.7544,0;3.0278,-2.7556,0;
Duplicates	CHEMBL107281
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107281.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107281.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107281.sdf