CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185492 (2527281)

Formula C₂₂H₁₅F₆NO₂

MW 439.37

InChIKey HPBUQLIEPLDPPR-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.41

logP 6.7251

PSA 38.33

MR 102.588

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.39065

PM7_Total_Energy_ev -6476.22857

PM7_Electronic_Energy_ev -43236.16041

PM7_Dipole_Debye 4.90082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.643

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 413.79

PM7_COSMO_Volue_cubic_ang 466.74

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 9.643

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -5.425

PM7_Electronigativity_ev 5.425

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 3.488694286391655

OPENEYE_Name 4-methoxy-3-[3-(trifluoromethyl)phenyl]-~{N}-[4-(trifluoromethyl)phenyl]benzamide

SMILES c1cc(cc(c1)C(F)(F)F)c2cc(ccc2OC)C(=O)Nc3ccc(cc3)C(F)(F)F

Canonical_SMILES COc1ccc(cc1c1cccc(c1)C(F)(F)F)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI 1/C22H15F6NO2/c1-31-19-10-5-14(12-18(19)13-3-2-4-16(11-13)22(26,27)28)20(30)29-17-8-6-15(7-9-17)21(23,24)25/h2-12H,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C22H15F6NO2/c1-31-19-10-5-14(12-18(19)13-3-2-4-16(11-13)22(26,27)28)20(30)29-17-8-6-15(7-9-17)21(23,24)25/h2-12H,1H3,(H,29,30)

AuxInfo 1/1/N:20,1,2,4,3,5,6,7,8,9,11,10,12,14,15,16,17,13,18,19,21,22,26,27,28,29,30,31,23,24,25/E:(6,7)(8,9)(23,24,25)(26,27,28)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;;s2d11;s10s12;s3d10;s5d6;d4s11;s7d8;s9d13;s14;;s15;s16;s17s19;d19;s18s20;s21;s21;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s23;/rC:-.8675,.4975,0;;3.4723,-1.0011,0;-.8675,1.5027,0;6.9409,2.0093,0;6.0712,3.5106,0;6.0711,1.5054,0;5.2014,3.0067,0;2.6026,-1.505,0;2.6026,.5002,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-.0011,0;6.9365,3.0093,0;0,2.0104,0;5.197,2.0015,0;1.7284,-1.0089,0;4.3332,.5002,0;.8646,-2.5102,0;7.8018,3.5106,0;0,3.0104,0;4.3317,1.5002,0;5.2,.0015,0;.8631,-1.5102,0;7.3005,4.3759,0;8.3031,2.6454,0;8.6671,4.0119,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;3.9061,-1.2498,0;-1.3012,1.7514,0;7.3747,1.7606,0;6.0711,4.0106,0;6.0734,1.0054,0;4.7687,3.2573,0;2.6048,-2.005,0;2.6025,1.0002,0;1.3012,1.7514,0;1.3646,-2.5094,0;.3646,-2.5109,0;.8654,-3.0102,0;3.8983,1.7496,0;

Duplicates CHEMBL5185492

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185492.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185492.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185492.sdf

Formula	C₂₂H₁₅F₆NO₂
MW	439.37
InChIKey	HPBUQLIEPLDPPR-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.41
logP	6.7251
PSA	38.33
MR	102.588
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.39065
PM7_Total_Energy_ev	-6476.22857
PM7_Electronic_Energy_ev	-43236.16041
PM7_Dipole_Debye	4.90082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.643
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	413.79
PM7_COSMO_Volue_cubic_ang	466.74
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	9.643
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-5.425
PM7_Electronigativity_ev	5.425
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	3.488694286391655
OPENEYE_Name	4-methoxy-3-[3-(trifluoromethyl)phenyl]-~{N}-[4-(trifluoromethyl)phenyl]benzamide
SMILES	c1cc(cc(c1)C(F)(F)F)c2cc(ccc2OC)C(=O)Nc3ccc(cc3)C(F)(F)F
Canonical_SMILES	COc1ccc(cc1c1cccc(c1)C(F)(F)F)C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C22H15F6NO2/c1-31-19-10-5-14(12-18(19)13-3-2-4-16(11-13)22(26,27)28)20(30)29-17-8-6-15(7-9-17)21(23,24)25/h2-12H,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C22H15F6NO2/c1-31-19-10-5-14(12-18(19)13-3-2-4-16(11-13)22(26,27)28)20(30)29-17-8-6-15(7-9-17)21(23,24)25/h2-12H,1H3,(H,29,30)
AuxInfo	1/1/N:20,1,2,4,3,5,6,7,8,9,11,10,12,14,15,16,17,13,18,19,21,22,26,27,28,29,30,31,23,24,25/E:(6,7)(8,9)(23,24,25)(26,27,28)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;;s2d11;s10s12;s3d10;s5d6;d4s11;s7d8;s9d13;s14;;s15;s16;s17s19;d19;s18s20;s21;s21;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s23;/rC:-.8675,.4975,0;;3.4723,-1.0011,0;-.8675,1.5027,0;6.9409,2.0093,0;6.0712,3.5106,0;6.0711,1.5054,0;5.2014,3.0067,0;2.6026,-1.505,0;2.6026,.5002,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-.0011,0;6.9365,3.0093,0;0,2.0104,0;5.197,2.0015,0;1.7284,-1.0089,0;4.3332,.5002,0;.8646,-2.5102,0;7.8018,3.5106,0;0,3.0104,0;4.3317,1.5002,0;5.2,.0015,0;.8631,-1.5102,0;7.3005,4.3759,0;8.3031,2.6454,0;8.6671,4.0119,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;3.9061,-1.2498,0;-1.3012,1.7514,0;7.3747,1.7606,0;6.0711,4.0106,0;6.0734,1.0054,0;4.7687,3.2573,0;2.6048,-2.005,0;2.6025,1.0002,0;1.3012,1.7514,0;1.3646,-2.5094,0;.3646,-2.5109,0;.8654,-3.0102,0;3.8983,1.7496,0;
Duplicates	CHEMBL5185492
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185492.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185492.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185492.sdf