CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186024 (2527841)

Formula C₂₂H₁₄ClF₃N₂O₃

MW 446.82

InChIKey KMWVOWGZNVKKKN-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.63

logP 6.301

PSA 64.36

MR 109.938

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.3421

PM7_Total_Energy_ev -5812.89599

PM7_Electronic_Energy_ev -41094.48989

PM7_Dipole_Debye 1.6433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -1.332

PM7_COSMO_Area_square_ang 427.59

PM7_COSMO_Volue_cubic_ang 465.9

PM7_Electron_Affinity_ev 1.332

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -5.3

PM7_Electronigativity_ev 5.3

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 3.5395665322580645

OPENEYE_Name ~{N}-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

SMILES c1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(F)(F)F)c3nc4cc(ccc4o3)Cl

Canonical_SMILES O=C(Cc1ccc(cc1)OC(F)(F)F)Nc1cccc(c1)c1nc2c(o1)ccc(c2)Cl

InChI 1/C22H14ClF3N2O3/c23-15-6-9-19-18(12-15)28-21(30-19)14-2-1-3-16(11-14)27-20(29)10-13-4-7-17(8-5-13)31-22(24,25)26/h1-9,11-12H,10H2,(H,27,29)/f/h27H

InChI_3D 1S/C22H14ClF3N2O3/c23-15-6-9-19-18(12-15)28-21(30-19)14-2-1-3-16(11-14)27-20(29)10-13-4-7-17(8-5-13)31-22(24,25)26/h1-9,11-12H,10H2,(H,27,29)

AuxInfo 1/1/N:1,2,5,3,4,9,7,8,6,21,10,11,13,12,18,15,17,14,16,20,19,22,31,28,29,30,24,23,25,26,27/E:(4,5)(7,8)(24,25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFClHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s4;d6;;;s2d10;s3d4;s11;d5s10;s6d14;s7d8;s9d11;s12;;s13s20;;s14d19;s15s20;d20;s16s19;s17s22;s22;s22;s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s24;/rC:5.787,1.3721,0;4.787,1.3677,0;9.2988,-2.9617,0;7.7975,-3.8315,0;6.291,.5024,0;.868,1.5138,0;9.8027,-3.8315,0;8.3015,-4.7013,0;0,1.0058,0;4.7897,-.3674,0;.868,-.4978,0;4.2858,.5024,0;8.2988,-2.9661,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;9.3066,-4.7057,0;;3.2858,.5023,0;7.2962,-1.2356,0;7.7975,-2.1009,0;11.1839,-6.2184,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;10.1839,-6.2199,0;11.1824,-5.2184,0;11.1854,-7.2184,0;12.1839,-6.2169,0;-.8653,-.5013,0;6.0358,1.8059,0;4.5364,1.8003,0;9.5475,-2.528,0;7.2975,-3.8315,0;6.791,.5046,0;.868,2.0138,0;10.3027,-3.8293,0;8.0508,-5.1339,0;-.4337,1.2545,0;4.5391,-.8001,0;.8677,-.9978,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;

Duplicates CHEMBL5186024

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186024.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186024.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186024.sdf

Formula	C₂₂H₁₄ClF₃N₂O₃
MW	446.82
InChIKey	KMWVOWGZNVKKKN-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.63
logP	6.301
PSA	64.36
MR	109.938
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.3421
PM7_Total_Energy_ev	-5812.89599
PM7_Electronic_Energy_ev	-41094.48989
PM7_Dipole_Debye	1.6433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-1.332
PM7_COSMO_Area_square_ang	427.59
PM7_COSMO_Volue_cubic_ang	465.9
PM7_Electron_Affinity_ev	1.332
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-5.3
PM7_Electronigativity_ev	5.3
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	3.5395665322580645
OPENEYE_Name	~{N}-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILES	c1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(F)(F)F)c3nc4cc(ccc4o3)Cl
Canonical_SMILES	O=C(Cc1ccc(cc1)OC(F)(F)F)Nc1cccc(c1)c1nc2c(o1)ccc(c2)Cl
InChI	1/C22H14ClF3N2O3/c23-15-6-9-19-18(12-15)28-21(30-19)14-2-1-3-16(11-14)27-20(29)10-13-4-7-17(8-5-13)31-22(24,25)26/h1-9,11-12H,10H2,(H,27,29)/f/h27H
InChI_3D	1S/C22H14ClF3N2O3/c23-15-6-9-19-18(12-15)28-21(30-19)14-2-1-3-16(11-14)27-20(29)10-13-4-7-17(8-5-13)31-22(24,25)26/h1-9,11-12H,10H2,(H,27,29)
AuxInfo	1/1/N:1,2,5,3,4,9,7,8,6,21,10,11,13,12,18,15,17,14,16,20,19,22,31,28,29,30,24,23,25,26,27/E:(4,5)(7,8)(24,25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFClHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s4;d6;;;s2d10;s3d4;s11;d5s10;s6d14;s7d8;s9d11;s12;;s13s20;;s14d19;s15s20;d20;s16s19;s17s22;s22;s22;s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s24;/rC:5.787,1.3721,0;4.787,1.3677,0;9.2988,-2.9617,0;7.7975,-3.8315,0;6.291,.5024,0;.868,1.5138,0;9.8027,-3.8315,0;8.3015,-4.7013,0;0,1.0058,0;4.7897,-.3674,0;.868,-.4978,0;4.2858,.5024,0;8.2988,-2.9661,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;9.3066,-4.7057,0;;3.2858,.5023,0;7.2962,-1.2356,0;7.7975,-2.1009,0;11.1839,-6.2184,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;10.1839,-6.2199,0;11.1824,-5.2184,0;11.1854,-7.2184,0;12.1839,-6.2169,0;-.8653,-.5013,0;6.0358,1.8059,0;4.5364,1.8003,0;9.5475,-2.528,0;7.2975,-3.8315,0;6.791,.5046,0;.868,2.0138,0;10.3027,-3.8293,0;8.0508,-5.1339,0;-.4337,1.2545,0;4.5391,-.8001,0;.8677,-.9978,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;
Duplicates	CHEMBL5186024
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186024.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186024.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186024.sdf