CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190655_t1 (2532907)

Formula C₁₂H₁₁F₃N₂O

MW 256.23

InChIKey WJMCLUIQJAUXEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 4

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 3.17

logP 4.1561

PSA 53.28

MR 60.9177

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.91898

PM7_Total_Energy_ev -3685.66219

PM7_Electronic_Energy_ev -19055.70732

PM7_Dipole_Debye 2.58553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.913

PM7_LUMO_Energy_ev -1.913

PM7_COSMO_Area_square_ang 279.33

PM7_COSMO_Volue_cubic_ang 290.07

PM7_Electron_Affinity_ev 1.913

PM7_Ionization_Energy_ev 9.913

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -5.913

PM7_Electronigativity_ev 5.913

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 4.370446125

OPENEYE_Name (~{E})-~{N}-imino-5-[4-(trifluoromethyl)phenyl]pent-4-enamide

SMILES c1cc(ccc1C=CCCC(=O)N=N)C(F)(F)F

Canonical_SMILES N=NC(=O)CC/C=C/c1ccc(cc1)C(F)(F)F

InChI 1/C12H11F3N2O/c13-12(14,15)10-7-5-9(6-8-10)3-1-2-4-11(18)17-16/h1,3,5-8,16H,2,4H2

InChI_3D 1S/C12H11F3N2O/c13-12(14,15)10-7-5-9(6-8-10)3-1-2-4-11(18)17-16/h1,3,5-8,16H,2,4H2/b3-1+,17-16-

AuxInfo 1/0/N:8,9,7,10,1,2,3,4,5,6,11,12,16,17,18,13,14,15/E:(5,6)(7,8)(13,14,15)/rA:29nCCCCCCCCCCCCNNOFFFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;s10;s6;;s11w13;d11;s12;s12;s12;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;.866,-3.5,0;.866,-4.5,0;0,3.0104,0;1.732,-6,0;1.7321,-5,0;0,-5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.366,-2.5,0;.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;2.1651,-6.25,0;

Duplicates CHEMBL5190655_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190655_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190655_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190655_t1.sdf

Formula	C₁₂H₁₁F₃N₂O
MW	256.23
InChIKey	WJMCLUIQJAUXEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	4
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	3.17
logP	4.1561
PSA	53.28
MR	60.9177
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.91898
PM7_Total_Energy_ev	-3685.66219
PM7_Electronic_Energy_ev	-19055.70732
PM7_Dipole_Debye	2.58553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.913
PM7_LUMO_Energy_ev	-1.913
PM7_COSMO_Area_square_ang	279.33
PM7_COSMO_Volue_cubic_ang	290.07
PM7_Electron_Affinity_ev	1.913
PM7_Ionization_Energy_ev	9.913
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-5.913
PM7_Electronigativity_ev	5.913
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	4.370446125
OPENEYE_Name	(~{E})-~{N}-imino-5-[4-(trifluoromethyl)phenyl]pent-4-enamide
SMILES	c1cc(ccc1C=CCCC(=O)N=N)C(F)(F)F
Canonical_SMILES	N=NC(=O)CC/C=C/c1ccc(cc1)C(F)(F)F
InChI	1/C12H11F3N2O/c13-12(14,15)10-7-5-9(6-8-10)3-1-2-4-11(18)17-16/h1,3,5-8,16H,2,4H2
InChI_3D	1S/C12H11F3N2O/c13-12(14,15)10-7-5-9(6-8-10)3-1-2-4-11(18)17-16/h1,3,5-8,16H,2,4H2/b3-1+,17-16-
AuxInfo	1/0/N:8,9,7,10,1,2,3,4,5,6,11,12,16,17,18,13,14,15/E:(5,6)(7,8)(13,14,15)/rA:29nCCCCCCCCCCCCNNOFFFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;s10;s6;;s11w13;d11;s12;s12;s12;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;.866,-3.5,0;.866,-4.5,0;0,3.0104,0;1.732,-6,0;1.7321,-5,0;0,-5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.366,-2.5,0;.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;2.1651,-6.25,0;
Duplicates	CHEMBL5190655_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190655_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190655_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190655_t1.sdf