CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191452 (2533779)

Formula C₂₄H₂₁F₃N₄O₃

MW 470.45

InChIKey UHZHKAQLVFQAKW-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.4133

PSA 81.91

MR 121.005

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.3929

PM7_Total_Energy_ev -6258.21046

PM7_Electronic_Energy_ev -53223.2206

PM7_Dipole_Debye 3.63242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 423.38

PM7_COSMO_Volue_cubic_ang 530.43

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 3.4251171541348517

OPENEYE_Name 3-[2-methyl-4-(m-tolyl)phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one

SMILES c1cc(cc(c1)C)c2ccc(c(c2)C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES Cc1cccc(c1)c1ccc(c(c1)C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C24H21F3N4O3/c1-14-5-4-6-16(11-14)17-7-8-19(15(2)12-17)34-21-18(24(25,26)27)9-10-31(22(21)32)13-20-28-29-23(33)30(20)3/h4-12H,13H2,1-3H3,(H,29,33)/f/h29H

InChI_3D 1S/C24H21F3N4O3/c1-14-5-4-6-16(11-14)17-7-8-19(15(2)12-17)34-21-18(24(25,26)27)9-10-31(22(21)32)13-20-28-29-23(33)30(20)3/h4-12H,13H2,1-3H3,(H,29,33)

AuxInfo 1/1/N:20,21,22,1,4,2,3,5,13,14,6,7,23,10,11,8,9,15,12,18,16,17,19,24,32,33,34,25,26,28,27,29,30,31/E:(25,26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7s8;d4s6;s7;s5d11;;d13;s13;d15;s16;;;s10;s11;;s18;s15;d18;s19s25;s14s17s23;s18s19s22;d17;d19;s12s16;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:7.5939,2.3654,0;6.7249,1.8704,0;4.1283,2.3755,0;7.5968,3.3706,0;3.257,1.8742,0;5.8618,3.3757,0;4.9936,.8717,0;5.8589,2.3705,0;4.9921,1.8717,0;6.7308,3.8808,0;4.1223,.3704,0;3.2496,.869,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;6.7337,4.8808,0;4.1238,-.6296,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;1.7328,-.0038,0;1,-1,0;-1,-1,0;0,-2,0;8.0258,2.1135,0;6.7235,1.3704,0;4.1297,2.8755,0;8.0313,3.6181,0;2.8251,2.1261,0;5.4288,3.6256,0;5.4266,.6217,0;-1.3001,.2469,0;-1.3012,1.7514,0;7.2337,4.8794,0;6.2337,4.8823,0;6.7351,5.3808,0;3.6238,-.6304,0;4.1246,-1.1296,0;4.6238,-.6289,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;

Duplicates CHEMBL5191452

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191452.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191452.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191452.sdf

Formula	C₂₄H₂₁F₃N₄O₃
MW	470.45
InChIKey	UHZHKAQLVFQAKW-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.4133
PSA	81.91
MR	121.005
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.3929
PM7_Total_Energy_ev	-6258.21046
PM7_Electronic_Energy_ev	-53223.2206
PM7_Dipole_Debye	3.63242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	423.38
PM7_COSMO_Volue_cubic_ang	530.43
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	3.4251171541348517
OPENEYE_Name	3-[2-methyl-4-(m-tolyl)phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
SMILES	c1cc(cc(c1)C)c2ccc(c(c2)C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	Cc1cccc(c1)c1ccc(c(c1)C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C24H21F3N4O3/c1-14-5-4-6-16(11-14)17-7-8-19(15(2)12-17)34-21-18(24(25,26)27)9-10-31(22(21)32)13-20-28-29-23(33)30(20)3/h4-12H,13H2,1-3H3,(H,29,33)/f/h29H
InChI_3D	1S/C24H21F3N4O3/c1-14-5-4-6-16(11-14)17-7-8-19(15(2)12-17)34-21-18(24(25,26)27)9-10-31(22(21)32)13-20-28-29-23(33)30(20)3/h4-12H,13H2,1-3H3,(H,29,33)
AuxInfo	1/1/N:20,21,22,1,4,2,3,5,13,14,6,7,23,10,11,8,9,15,12,18,16,17,19,24,32,33,34,25,26,28,27,29,30,31/E:(25,26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7s8;d4s6;s7;s5d11;;d13;s13;d15;s16;;;s10;s11;;s18;s15;d18;s19s25;s14s17s23;s18s19s22;d17;d19;s12s16;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:7.5939,2.3654,0;6.7249,1.8704,0;4.1283,2.3755,0;7.5968,3.3706,0;3.257,1.8742,0;5.8618,3.3757,0;4.9936,.8717,0;5.8589,2.3705,0;4.9921,1.8717,0;6.7308,3.8808,0;4.1223,.3704,0;3.2496,.869,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;6.7337,4.8808,0;4.1238,-.6296,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;1.7328,-.0038,0;1,-1,0;-1,-1,0;0,-2,0;8.0258,2.1135,0;6.7235,1.3704,0;4.1297,2.8755,0;8.0313,3.6181,0;2.8251,2.1261,0;5.4288,3.6256,0;5.4266,.6217,0;-1.3001,.2469,0;-1.3012,1.7514,0;7.2337,4.8794,0;6.2337,4.8823,0;6.7351,5.3808,0;3.6238,-.6304,0;4.1246,-1.1296,0;4.6238,-.6289,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;
Duplicates	CHEMBL5191452
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191452.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191452.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191452.sdf