CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195452 (2538172)

Formula C₂₅H₂₀F₃N₃O₃

MW 467.45

InChIKey OQEAOAUJEUZCLR-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 5.95

PSA 76.38

MR 121.246

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.6106

PM7_Total_Energy_ev -6180.83151

PM7_Electronic_Energy_ev -47129.78897

PM7_Dipole_Debye 2.97392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.768

PM7_LUMO_Energy_ev -1.56

PM7_COSMO_Area_square_ang 461.92

PM7_COSMO_Volue_cubic_ang 529.56

PM7_Electron_Affinity_ev 1.56

PM7_Ionization_Energy_ev 7.768

PM7_Energy_Gap_ev 6.208

PM7_Global_Hardness_ev 3.104

PM7_Global_Softness_ev 0.32216494845360827

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -0.776

PM7_Electrophilicity_ev 3.5040103092783506

OPENEYE_Name 4-[4-[(4-methoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

SMILES c1cc(ccc1c2c(cn(n2)c3ccc(cc3)C(F)(F)F)CNc4ccc(cc4)OC)C(=O)O

Canonical_SMILES COc1ccc(cc1)NCc1cn(nc1c1ccc(cc1)C(=O)O)c1ccc(cc1)C(F)(F)F

InChI 1/C25H20F3N3O3/c1-34-22-12-8-20(9-13-22)29-14-18-15-31(21-10-6-19(7-11-21)25(26,27)28)30-23(18)16-2-4-17(5-3-16)24(32)33/h2-13,15,29H,14H2,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C25H20F3N3O3/c1-34-22-12-8-20(9-13-22)29-14-18-15-31(21-10-6-19(7-11-21)25(26,27)28)30-23(18)16-2-4-17(5-3-16)24(32)33/h2-13,15,29H,14H2,1H3,(H,32,33)

AuxInfo 1/1/N:23,1,2,3,4,5,6,9,10,7,8,11,12,24,13,14,15,17,16,19,18,20,21,22,25,32,33,34,28,26,27,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27,28)(32,33)/F:23,1,2,3,4,5,6,9,10,7,8,11,12,24,13,14,15,17,16,19,18,20,21,22,25,32,33,34,28,26,27,30,29,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27,28)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s10;;s1d2;s3d4;s5d6;d13;s7d8;s9d10;s11d12;s14s17;s15;;s17;s16;d21;s13s18s26;s19s24;d22;s22;s20s23;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s28;s30;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;-1.3634,-3.3371,0;.2226,-2.6335,0;-.9557,-4.256,0;.6302,-3.5524,0;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.1777,1.8781,0;;2.2648,1.2595,0;-.7722,-2.5306,0;.0431,-4.3682,0;-.3065,.9518,0;-4.1211,2.1895,0;-.1402,-6.0906,0;-.5888,-.8082,0;5.1291,2.1857,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-4.3294,3.1676,0;-4.864,1.5201,0;.4487,-5.2823,0;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-1.8605,-3.2835,0;.5164,-2.229,0;-1.2513,-4.6592,0;1.1276,-3.6038,0;1.2949,-.4049,0;-.5443,-5.7961,0;.264,-6.385,0;-.4346,-6.4947,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5636,0;-5.3396,1.6744,0;

Duplicates CHEMBL5195452

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195452.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195452.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195452.sdf

Formula	C₂₅H₂₀F₃N₃O₃
MW	467.45
InChIKey	OQEAOAUJEUZCLR-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	5.95
PSA	76.38
MR	121.246
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.6106
PM7_Total_Energy_ev	-6180.83151
PM7_Electronic_Energy_ev	-47129.78897
PM7_Dipole_Debye	2.97392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.768
PM7_LUMO_Energy_ev	-1.56
PM7_COSMO_Area_square_ang	461.92
PM7_COSMO_Volue_cubic_ang	529.56
PM7_Electron_Affinity_ev	1.56
PM7_Ionization_Energy_ev	7.768
PM7_Energy_Gap_ev	6.208
PM7_Global_Hardness_ev	3.104
PM7_Global_Softness_ev	0.32216494845360827
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-0.776
PM7_Electrophilicity_ev	3.5040103092783506
OPENEYE_Name	4-[4-[(4-methoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILES	c1cc(ccc1c2c(cn(n2)c3ccc(cc3)C(F)(F)F)CNc4ccc(cc4)OC)C(=O)O
Canonical_SMILES	COc1ccc(cc1)NCc1cn(nc1c1ccc(cc1)C(=O)O)c1ccc(cc1)C(F)(F)F
InChI	1/C25H20F3N3O3/c1-34-22-12-8-20(9-13-22)29-14-18-15-31(21-10-6-19(7-11-21)25(26,27)28)30-23(18)16-2-4-17(5-3-16)24(32)33/h2-13,15,29H,14H2,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C25H20F3N3O3/c1-34-22-12-8-20(9-13-22)29-14-18-15-31(21-10-6-19(7-11-21)25(26,27)28)30-23(18)16-2-4-17(5-3-16)24(32)33/h2-13,15,29H,14H2,1H3,(H,32,33)
AuxInfo	1/1/N:23,1,2,3,4,5,6,9,10,7,8,11,12,24,13,14,15,17,16,19,18,20,21,22,25,32,33,34,28,26,27,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27,28)(32,33)/F:23,1,2,3,4,5,6,9,10,7,8,11,12,24,13,14,15,17,16,19,18,20,21,22,25,32,33,34,28,26,27,30,29,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27,28)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s10;;s1d2;s3d4;s5d6;d13;s7d8;s9d10;s11d12;s14s17;s15;;s17;s16;d21;s13s18s26;s19s24;d22;s22;s20s23;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s28;s30;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;-1.3634,-3.3371,0;.2226,-2.6335,0;-.9557,-4.256,0;.6302,-3.5524,0;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.1777,1.8781,0;;2.2648,1.2595,0;-.7722,-2.5306,0;.0431,-4.3682,0;-.3065,.9518,0;-4.1211,2.1895,0;-.1402,-6.0906,0;-.5888,-.8082,0;5.1291,2.1857,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-4.3294,3.1676,0;-4.864,1.5201,0;.4487,-5.2823,0;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-1.8605,-3.2835,0;.5164,-2.229,0;-1.2513,-4.6592,0;1.1276,-3.6038,0;1.2949,-.4049,0;-.5443,-5.7961,0;.264,-6.385,0;-.4346,-6.4947,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5636,0;-5.3396,1.6744,0;
Duplicates	CHEMBL5195452
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195452.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195452.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195452.sdf