CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186266 (2528105)

Formula C₂₂H₁₄ClF₃N₂O₂

MW 430.82

InChIKey HAEWETGPACPBIE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.13

logP 6.4212

PSA 55.13

MR 108.257

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.12795

PM7_Total_Energy_ev -5517.73658

PM7_Electronic_Energy_ev -38793.21265

PM7_Dipole_Debye 3.07629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 416.8

PM7_COSMO_Volue_cubic_ang 457.94

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 3.568282085897275

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

SMILES c1cc(cc(c1)NC(=O)Cc2cccc(c2)C(F)(F)F)c3nc4cc(ccc4o3)Cl

Canonical_SMILES O=C(Cc1cccc(c1)C(F)(F)F)Nc1cccc(c1)c1nc2c(o1)ccc(c2)Cl

InChI 1/C22H14ClF3N2O2/c23-16-7-8-19-18(12-16)28-21(30-19)14-4-2-6-17(11-14)27-20(29)10-13-3-1-5-15(9-13)22(24,25)26/h1-9,11-12H,10H2,(H,27,29)/f/h27H

InChI_3D 1S/C22H14ClF3N2O2/c23-16-7-8-19-18(12-16)28-21(30-19)14-4-2-6-17(11-14)27-20(29)10-13-3-1-5-15(9-13)22(24,25)26/h1-9,11-12H,10H2,(H,27,29)

AuxInfo 1/1/N:2,1,4,3,5,6,8,7,10,21,9,11,13,12,14,18,16,15,17,20,19,22,30,27,28,29,24,23,25,26/E:(24,25,26)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOFFFClHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;d7;;;;s3d9;s4d10;d5s10;s11;d6s9;s7d15;s8d11;s12;;s13s20;s14;s15d19;s16s20;d20;s17s19;s22;s22;s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s24;/rC:5.787,1.3721,0;9.8039,-3.8292,0;4.787,1.3677,0;9.2988,-2.9661,0;9.3039,-4.7012,0;6.291,.5024,0;.868,1.5138,0;0,1.0058,0;4.7897,-.3674,0;7.7987,-3.8381,0;.868,-.4978,0;4.2858,.5024,0;8.2988,-2.9661,0;8.2988,-4.7101,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;;3.2858,.5023,0;7.2962,-1.2356,0;7.7975,-2.1009,0;7.8013,-5.5776,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;8.6688,-6.075,0;6.9338,-5.0802,0;7.3039,-6.4451,0;-.8653,-.5013,0;6.0358,1.8059,0;10.3039,-3.827,0;4.5364,1.8003,0;9.5475,-2.5323,0;9.5564,-5.1327,0;6.791,.5046,0;.868,2.0138,0;-.4337,1.2545,0;4.5391,-.8001,0;7.2987,-3.8381,0;.8677,-.9978,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;

Duplicates CHEMBL5186266

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186266.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186266.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186266.sdf

Formula	C₂₂H₁₄ClF₃N₂O₂
MW	430.82
InChIKey	HAEWETGPACPBIE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.13
logP	6.4212
PSA	55.13
MR	108.257
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.12795
PM7_Total_Energy_ev	-5517.73658
PM7_Electronic_Energy_ev	-38793.21265
PM7_Dipole_Debye	3.07629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	416.8
PM7_COSMO_Volue_cubic_ang	457.94
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	3.568282085897275
OPENEYE_Name	~{N}-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILES	c1cc(cc(c1)NC(=O)Cc2cccc(c2)C(F)(F)F)c3nc4cc(ccc4o3)Cl
Canonical_SMILES	O=C(Cc1cccc(c1)C(F)(F)F)Nc1cccc(c1)c1nc2c(o1)ccc(c2)Cl
InChI	1/C22H14ClF3N2O2/c23-16-7-8-19-18(12-16)28-21(30-19)14-4-2-6-17(11-14)27-20(29)10-13-3-1-5-15(9-13)22(24,25)26/h1-9,11-12H,10H2,(H,27,29)/f/h27H
InChI_3D	1S/C22H14ClF3N2O2/c23-16-7-8-19-18(12-16)28-21(30-19)14-4-2-6-17(11-14)27-20(29)10-13-3-1-5-15(9-13)22(24,25)26/h1-9,11-12H,10H2,(H,27,29)
AuxInfo	1/1/N:2,1,4,3,5,6,8,7,10,21,9,11,13,12,14,18,16,15,17,20,19,22,30,27,28,29,24,23,25,26/E:(24,25,26)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOFFFClHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;d7;;;;s3d9;s4d10;d5s10;s11;d6s9;s7d15;s8d11;s12;;s13s20;s14;s15d19;s16s20;d20;s17s19;s22;s22;s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s24;/rC:5.787,1.3721,0;9.8039,-3.8292,0;4.787,1.3677,0;9.2988,-2.9661,0;9.3039,-4.7012,0;6.291,.5024,0;.868,1.5138,0;0,1.0058,0;4.7897,-.3674,0;7.7987,-3.8381,0;.868,-.4978,0;4.2858,.5024,0;8.2988,-2.9661,0;8.2988,-4.7101,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;;3.2858,.5023,0;7.2962,-1.2356,0;7.7975,-2.1009,0;7.8013,-5.5776,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;8.6688,-6.075,0;6.9338,-5.0802,0;7.3039,-6.4451,0;-.8653,-.5013,0;6.0358,1.8059,0;10.3039,-3.827,0;4.5364,1.8003,0;9.5475,-2.5323,0;9.5564,-5.1327,0;6.791,.5046,0;.868,2.0138,0;-.4337,1.2545,0;4.5391,-.8001,0;7.2987,-3.8381,0;.8677,-.9978,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;
Duplicates	CHEMBL5186266
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186266.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186266.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186266.sdf