CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191737 (2534074)

Formula C₂₂H₁₅F₃N₂O₃

MW 412.37

InChIKey PPNAQNUFNOJUFU-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

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 6.02

logP 5.6476

PSA 64.36

MR 104.928

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.56423

PM7_Total_Energy_ev -5559.40066

PM7_Electronic_Energy_ev -39640.30509

PM7_Dipole_Debye 1.12483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 406.56

PM7_COSMO_Volue_cubic_ang 445.64

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 3.227217239661186

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

SMILES c1ccc2c(c1)nc(o2)c3cccc(c3)NC(=O)Cc4cccc(c4)OC(F)(F)F

Canonical_SMILES O=C(Nc1cccc(c1)c1nc2c(o1)cccc2)Cc1cccc(c1)OC(F)(F)F

InChI 1/C22H15F3N2O3/c23-22(24,25)30-17-8-3-5-14(11-17)12-20(28)26-16-7-4-6-15(13-16)21-27-18-9-1-2-10-19(18)29-21/h1-11,13H,12H2,(H,26,28)/f/h26H

InChI_3D 1S/C22H15F3N2O3/c23-22(24,25)30-17-8-3-5-14(11-17)12-20(28)26-16-7-4-6-15(13-16)21-27-18-9-1-2-10-19(18)29-21/h1-11,13H,12H2,(H,26,28)

AuxInfo 1/1/N:1,2,4,3,6,5,8,10,7,9,12,21,11,14,13,16,18,15,17,20,19,22,28,29,30,24,23,25,26,27/E:(23,24,25)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s3;s2;s4;;;s5d11;s6d12;d7;d8s11;d9s15;d10s12;s13;;s14s20;;s15d19;s16s20;d20;s17s19;s18s22;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s24;/rC:;0,1.0058,0;5.787,1.3721,0;9.8039,-3.8292,0;4.787,1.3677,0;9.2988,-2.9661,0;.868,-.4978,0;6.291,.5024,0;.868,1.5138,0;9.3039,-4.7012,0;4.7897,-.3674,0;7.7987,-3.8381,0;4.2858,.5024,0;8.2988,-2.9661,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;8.2988,-4.7101,0;3.2858,.5023,0;7.2962,-1.2356,0;7.7975,-2.1009,0;7.9308,-7.0928,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;7.4282,-6.2282,0;8.7953,-6.5902,0;7.0663,-7.5953,0;8.4334,-7.9573,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0358,1.8059,0;10.3039,-3.827,0;4.5364,1.8003,0;9.5475,-2.5323,0;.8677,-.9978,0;6.791,.5046,0;.868,2.0138,0;9.5564,-5.1327,0;4.5391,-.8001,0;7.2987,-3.8381,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;

Duplicates CHEMBL5191737

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191737.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191737.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191737.sdf

Formula	C₂₂H₁₅F₃N₂O₃
MW	412.37
InChIKey	PPNAQNUFNOJUFU-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
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	6.02
logP	5.6476
PSA	64.36
MR	104.928
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.56423
PM7_Total_Energy_ev	-5559.40066
PM7_Electronic_Energy_ev	-39640.30509
PM7_Dipole_Debye	1.12483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	406.56
PM7_COSMO_Volue_cubic_ang	445.64
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	3.227217239661186
OPENEYE_Name	~{N}-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILES	c1ccc2c(c1)nc(o2)c3cccc(c3)NC(=O)Cc4cccc(c4)OC(F)(F)F
Canonical_SMILES	O=C(Nc1cccc(c1)c1nc2c(o1)cccc2)Cc1cccc(c1)OC(F)(F)F
InChI	1/C22H15F3N2O3/c23-22(24,25)30-17-8-3-5-14(11-17)12-20(28)26-16-7-4-6-15(13-16)21-27-18-9-1-2-10-19(18)29-21/h1-11,13H,12H2,(H,26,28)/f/h26H
InChI_3D	1S/C22H15F3N2O3/c23-22(24,25)30-17-8-3-5-14(11-17)12-20(28)26-16-7-4-6-15(13-16)21-27-18-9-1-2-10-19(18)29-21/h1-11,13H,12H2,(H,26,28)
AuxInfo	1/1/N:1,2,4,3,6,5,8,10,7,9,12,21,11,14,13,16,18,15,17,20,19,22,28,29,30,24,23,25,26,27/E:(23,24,25)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s3;s2;s4;;;s5d11;s6d12;d7;d8s11;d9s15;d10s12;s13;;s14s20;;s15d19;s16s20;d20;s17s19;s18s22;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s24;/rC:;0,1.0058,0;5.787,1.3721,0;9.8039,-3.8292,0;4.787,1.3677,0;9.2988,-2.9661,0;.868,-.4978,0;6.291,.5024,0;.868,1.5138,0;9.3039,-4.7012,0;4.7897,-.3674,0;7.7987,-3.8381,0;4.2858,.5024,0;8.2988,-2.9661,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;8.2988,-4.7101,0;3.2858,.5023,0;7.2962,-1.2356,0;7.7975,-2.1009,0;7.9308,-7.0928,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;7.4282,-6.2282,0;8.7953,-6.5902,0;7.0663,-7.5953,0;8.4334,-7.9573,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0358,1.8059,0;10.3039,-3.827,0;4.5364,1.8003,0;9.5475,-2.5323,0;.8677,-.9978,0;6.791,.5046,0;.868,2.0138,0;9.5564,-5.1327,0;4.5391,-.8001,0;7.2987,-3.8381,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;
Duplicates	CHEMBL5191737
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191737.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191737.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191737.sdf