CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187575_s0_t0 (2529493)

Formula C₁₆H₁₃F₆NO₂

MW 365.28

InChIKey FQYYLUWOYDBKPV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.7278

PSA 46.17

MR 75.8962

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.65032

PM7_Total_Energy_ev -5713.03977

PM7_Electronic_Energy_ev -34827.4344

PM7_Dipole_Debye 6.73116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev -1.838

PM7_COSMO_Area_square_ang 346.32

PM7_COSMO_Volue_cubic_ang 380.53

PM7_Electron_Affinity_ev 1.838

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -5.7975

PM7_Electronigativity_ev 5.7975

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 4.244349823210001

OPENEYE_Name ~{N}-[(5~{R})-5-methyl-3-oxo-cyclohexen-1-yl]-3,5-bis(trifluoromethyl)benzamide

SMILES c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(=O)NC2=CC(=O)CC(C2)C

Canonical_SMILES C[C@@H]1CC(=CC(=O)C1)NC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C16H13F6NO2/c1-8-2-12(7-13(24)3-8)23-14(25)9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-8H,2-3H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C16H13F6NO2/c1-8-2-12(7-13(24)3-8)23-14(25)9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-8H,2-3H2,1H3,(H,23,25)/t8-/m1/s1

AuxInfo 1/1/N:14,11,12,1,2,3,7,13,4,5,6,8,9,10,15,16,20,21,22,23,24,25,17,18,19/E:(4,5)(10,11)(15,16)(17,18,19,20,21,22)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s4;s8;s9;s11s12;s13;s5;s6;s8s10;d9;d10;s15;s15;s15;s16;s16;s16;s1;s2;s3;s7;s11;s11;s12;s12;s13;s14;s14;s14;s17;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.4641,-1.0075,0;-2.5966,-1.505,0;-4.3316,-1.505,0;-1.7328,-.0038,0;-2.5966,-2.5102,0;-4.3316,-2.5102,0;-3.4641,-3.0179,0;-2.3366,-4.3563,0;1.7328,-.0038,0;0,3.0104,0;-1.7313,-1.0038,0;-5.1969,-1.0038,0;-2.5995,.495,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4641,-.5075,0;-2.1044,-2.4224,0;-2.4238,-2.9794,0;-4.5045,-2.9794,0;-4.8239,-2.4224,0;-3.7863,-3.4003,0;-1.9542,-4.0341,0;-2.719,-4.6784,0;-2.0145,-4.7387,0;-1.298,-1.2531,0;

Duplicates CHEMBL5187575_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187575_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187575_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187575_s0_t0.sdf

Formula	C₁₆H₁₃F₆NO₂
MW	365.28
InChIKey	FQYYLUWOYDBKPV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.7278
PSA	46.17
MR	75.8962
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.65032
PM7_Total_Energy_ev	-5713.03977
PM7_Electronic_Energy_ev	-34827.4344
PM7_Dipole_Debye	6.73116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	-1.838
PM7_COSMO_Area_square_ang	346.32
PM7_COSMO_Volue_cubic_ang	380.53
PM7_Electron_Affinity_ev	1.838
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-5.7975
PM7_Electronigativity_ev	5.7975
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	4.244349823210001
OPENEYE_Name	~{N}-[(5~{R})-5-methyl-3-oxo-cyclohexen-1-yl]-3,5-bis(trifluoromethyl)benzamide
SMILES	c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(=O)NC2=CC(=O)CC(C2)C
Canonical_SMILES	C[C@@H]1CC(=CC(=O)C1)NC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C16H13F6NO2/c1-8-2-12(7-13(24)3-8)23-14(25)9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-8H,2-3H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C16H13F6NO2/c1-8-2-12(7-13(24)3-8)23-14(25)9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-8H,2-3H2,1H3,(H,23,25)/t8-/m1/s1
AuxInfo	1/1/N:14,11,12,1,2,3,7,13,4,5,6,8,9,10,15,16,20,21,22,23,24,25,17,18,19/E:(4,5)(10,11)(15,16)(17,18,19,20,21,22)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;s4;s8;s9;s11s12;s13;s5;s6;s8s10;d9;d10;s15;s15;s15;s16;s16;s16;s1;s2;s3;s7;s11;s11;s12;s12;s13;s14;s14;s14;s17;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.4641,-1.0075,0;-2.5966,-1.505,0;-4.3316,-1.505,0;-1.7328,-.0038,0;-2.5966,-2.5102,0;-4.3316,-2.5102,0;-3.4641,-3.0179,0;-2.3366,-4.3563,0;1.7328,-.0038,0;0,3.0104,0;-1.7313,-1.0038,0;-5.1969,-1.0038,0;-2.5995,.495,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4641,-.5075,0;-2.1044,-2.4224,0;-2.4238,-2.9794,0;-4.5045,-2.9794,0;-4.8239,-2.4224,0;-3.7863,-3.4003,0;-1.9542,-4.0341,0;-2.719,-4.6784,0;-2.0145,-4.7387,0;-1.298,-1.2531,0;
Duplicates	CHEMBL5187575_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187575_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187575_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187575_s0_t0.sdf