CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195602_s0_t1 (2538339)

Formula C₁₇H₁₈F₃NO₂

MW 325.33

InChIKey IWTKPLDYAJYTFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.3118

PSA 46.5

MR 81.8655

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.48964

PM7_Total_Energy_ev -4505.76465

PM7_Electronic_Energy_ev -29131.43558

PM7_Dipole_Debye 5.65965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.495

PM7_LUMO_Energy_ev -1.398

PM7_COSMO_Area_square_ang 338.33

PM7_COSMO_Volue_cubic_ang 377.51

PM7_Electron_Affinity_ev 1.398

PM7_Ionization_Energy_ev 10.495

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -5.9465

PM7_Electronigativity_ev 5.9465

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 3.887090496867099

OPENEYE_Name (~{N}~{Z})-~{N}-[(3~{R})-3-isopropyl-5-oxo-cyclohexylidene]-4-(trifluoromethyl)benzamide

SMILES c1cc(ccc1C(=O)N=C2CC(=O)CC(C2)C(C)C)C(F)(F)F

Canonical_SMILES O=C1C[C@@H](C/C(=N/C(=O)c2ccc(cc2)C(F)(F)F)/C1)C(C)C

InChI 1/C17H18F3NO2/c1-10(2)12-7-14(9-15(22)8-12)21-16(23)11-3-5-13(6-4-11)17(18,19)20/h3-6,10,12H,7-9H2,1-2H3

InChI_3D 1S/C17H18F3NO2/c1-10(2)12-7-14(9-15(22)8-12)21-16(23)11-3-5-13(6-4-11)17(18,19)20/h3-6,10,12H,7-9H2,1-2H3/b21-14-/t12-/m1/s1

AuxInfo 1/0/N:14,15,1,2,3,4,11,12,7,16,5,13,6,8,9,10,17,21,22,23,18,19,20/E:(1,2)(3,4)(5,6)(18,19,20)/rA:41cCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s5;s8;s9;s11s12;;;s13s14s15;s6;w8s10;d9;d10;s17;s17;s17;s1;s2;s3;s4;s7;s7;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.0038,-3.0039,0;-.866,-2.5,0;.0082,-4.009,0;0,-1,0;-1.7314,-3.0013,0;-.8659,-4.5052,0;-1.7357,-4.0013,0;-3.2771,-5.3,0;-2.6825,-6.5832,0;-2.3382,-5.6443,0;0,3.0104,0;-.866,-1.5,0;.8735,-4.5103,0;.866,-1.5,0;-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;.1745,-2.5339,0;.4964,-3.0895,0;-2.224,-3.0869,0;-1.9021,-2.5313,0;-.5466,-4.8899,0;-1.1886,-4.8871,0;-2.2278,-3.9128,0;-3.4492,-5.7694,0;-3.1049,-4.8306,0;-3.7465,-5.1279,0;-2.2131,-6.7553,0;-3.1519,-6.411,0;-2.8547,-7.0526,0;-1.8688,-5.8164,0;

Duplicates CHEMBL5195602_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195602_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195602_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195602_s0_t1.sdf

Formula	C₁₇H₁₈F₃NO₂
MW	325.33
InChIKey	IWTKPLDYAJYTFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.3118
PSA	46.5
MR	81.8655
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.48964
PM7_Total_Energy_ev	-4505.76465
PM7_Electronic_Energy_ev	-29131.43558
PM7_Dipole_Debye	5.65965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.495
PM7_LUMO_Energy_ev	-1.398
PM7_COSMO_Area_square_ang	338.33
PM7_COSMO_Volue_cubic_ang	377.51
PM7_Electron_Affinity_ev	1.398
PM7_Ionization_Energy_ev	10.495
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-5.9465
PM7_Electronigativity_ev	5.9465
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	3.887090496867099
OPENEYE_Name	(~{N}~{Z})-~{N}-[(3~{R})-3-isopropyl-5-oxo-cyclohexylidene]-4-(trifluoromethyl)benzamide
SMILES	c1cc(ccc1C(=O)N=C2CC(=O)CC(C2)C(C)C)C(F)(F)F
Canonical_SMILES	O=C1C[C@@H](C/C(=N/C(=O)c2ccc(cc2)C(F)(F)F)/C1)C(C)C
InChI	1/C17H18F3NO2/c1-10(2)12-7-14(9-15(22)8-12)21-16(23)11-3-5-13(6-4-11)17(18,19)20/h3-6,10,12H,7-9H2,1-2H3
InChI_3D	1S/C17H18F3NO2/c1-10(2)12-7-14(9-15(22)8-12)21-16(23)11-3-5-13(6-4-11)17(18,19)20/h3-6,10,12H,7-9H2,1-2H3/b21-14-/t12-/m1/s1
AuxInfo	1/0/N:14,15,1,2,3,4,11,12,7,16,5,13,6,8,9,10,17,21,22,23,18,19,20/E:(1,2)(3,4)(5,6)(18,19,20)/rA:41cCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s5;s8;s9;s11s12;;;s13s14s15;s6;w8s10;d9;d10;s17;s17;s17;s1;s2;s3;s4;s7;s7;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.0038,-3.0039,0;-.866,-2.5,0;.0082,-4.009,0;0,-1,0;-1.7314,-3.0013,0;-.8659,-4.5052,0;-1.7357,-4.0013,0;-3.2771,-5.3,0;-2.6825,-6.5832,0;-2.3382,-5.6443,0;0,3.0104,0;-.866,-1.5,0;.8735,-4.5103,0;.866,-1.5,0;-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;.1745,-2.5339,0;.4964,-3.0895,0;-2.224,-3.0869,0;-1.9021,-2.5313,0;-.5466,-4.8899,0;-1.1886,-4.8871,0;-2.2278,-3.9128,0;-3.4492,-5.7694,0;-3.1049,-4.8306,0;-3.7465,-5.1279,0;-2.2131,-6.7553,0;-3.1519,-6.411,0;-2.8547,-7.0526,0;-1.8688,-5.8164,0;
Duplicates	CHEMBL5195602_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195602_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195602_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195602_s0_t1.sdf