CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194512_t1 (2537129)

Formula C₁₀H₉F₃N₂O

MW 230.19

InChIKey BUHFQGISAQYBDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.2953

PSA 53.28

MR 50.9857

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.43814

PM7_Total_Energy_ev -3413.40968

PM7_Electronic_Energy_ev -17039.99973

PM7_Dipole_Debye 3.02255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.326

PM7_LUMO_Energy_ev -1.903

PM7_COSMO_Area_square_ang 243.66

PM7_COSMO_Volue_cubic_ang 252.92

PM7_Electron_Affinity_ev 1.903

PM7_Ionization_Energy_ev 10.326

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -6.1145

PM7_Electronigativity_ev 6.1145

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 4.438692894455657

OPENEYE_Name ~{N}-imino-3-[3-(trifluoromethyl)phenyl]propanamide

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

Canonical_SMILES N=NC(=O)CCc1cccc(c1)C(F)(F)F

InChI 1/C10H9F3N2O/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(16)15-14/h1-3,6,14H,4-5H2

InChI_3D 1S/C10H9F3N2O/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(16)15-14/h1-3,6,14H,4-5H2/b15-14-

AuxInfo 1/0/N:1,2,3,7,8,4,5,6,9,10,14,15,16,11,12,13/E:(11,12,13)/rA:25nCCCCCCCCCCNNOFFFHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s8;s6;;s9w11;d9;s10;s10;s10;s1;s2;s3;s4;s7;s7;s8;s8;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;0,3.0104,0;5.1954,-1.0088,0;4.3301,-.5075,0;3.4619,-2.0063,0;-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;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;5.6288,-.7594,0;

Duplicates CHEMBL5194512_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194512_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194512_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194512_t1.sdf

Formula	C₁₀H₉F₃N₂O
MW	230.19
InChIKey	BUHFQGISAQYBDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.2953
PSA	53.28
MR	50.9857
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.43814
PM7_Total_Energy_ev	-3413.40968
PM7_Electronic_Energy_ev	-17039.99973
PM7_Dipole_Debye	3.02255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.326
PM7_LUMO_Energy_ev	-1.903
PM7_COSMO_Area_square_ang	243.66
PM7_COSMO_Volue_cubic_ang	252.92
PM7_Electron_Affinity_ev	1.903
PM7_Ionization_Energy_ev	10.326
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-6.1145
PM7_Electronigativity_ev	6.1145
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	4.438692894455657
OPENEYE_Name	~{N}-imino-3-[3-(trifluoromethyl)phenyl]propanamide
SMILES	c1cc(cc(c1)C(F)(F)F)CCC(=O)N=N
Canonical_SMILES	N=NC(=O)CCc1cccc(c1)C(F)(F)F
InChI	1/C10H9F3N2O/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(16)15-14/h1-3,6,14H,4-5H2
InChI_3D	1S/C10H9F3N2O/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(16)15-14/h1-3,6,14H,4-5H2/b15-14-
AuxInfo	1/0/N:1,2,3,7,8,4,5,6,9,10,14,15,16,11,12,13/E:(11,12,13)/rA:25nCCCCCCCCCCNNOFFFHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s8;s6;;s9w11;d9;s10;s10;s10;s1;s2;s3;s4;s7;s7;s8;s8;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;0,3.0104,0;5.1954,-1.0088,0;4.3301,-.5075,0;3.4619,-2.0063,0;-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;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;5.6288,-.7594,0;
Duplicates	CHEMBL5194512_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194512_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194512_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194512_t1.sdf