CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195886 (2538626)

Formula C₂₅H₁₉ClF₃N₃O₂

MW 485.9

InChIKey UVHPIQQIVIYTSP-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.33

logP 6.9032

PSA 67.15

MR 124.73

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.914

PM7_Total_Energy_ev -6139.74442

PM7_Electronic_Energy_ev -47126.76356

PM7_Dipole_Debye 3.64509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -1.608

PM7_COSMO_Area_square_ang 467.67

PM7_COSMO_Volue_cubic_ang 540.21

PM7_Electron_Affinity_ev 1.608

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 6.674

PM7_Global_Hardness_ev 3.337

PM7_Global_Softness_ev 0.2996703626011388

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -0.83425

PM7_Electrophilicity_ev 3.6639234342223554

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

SMILES c1cc(ccc1c2c(cn(n2)c3ccc(cc3)C(F)(F)F)CNc4ccc(c(c4)Cl)C)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1nn(cc1CNc1ccc(c(c1)Cl)C)c1ccc(cc1)C(F)(F)F

InChI 1/C25H19ClF3N3O2/c1-15-2-9-20(12-22(15)26)30-13-18-14-32(21-10-7-19(8-11-21)25(27,28)29)31-23(18)16-3-5-17(6-4-16)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C25H19ClF3N3O2/c1-15-2-9-20(12-22(15)26)30-13-18-14-32(21-10-7-19(8-11-21)25(27,28)29)31-23(18)16-3-5-17(6-4-16)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34)

AuxInfo 1/1/N:23,7,1,2,3,4,5,6,10,8,9,11,24,12,16,13,14,17,15,19,18,20,21,22,25,34,31,32,33,28,26,27,29,30/E:(3,4)(5,6)(7,8)(10,11)(27,28,29)(33,34)/F:23,7,1,2,3,4,5,6,10,8,9,11,24,12,16,13,14,17,15,19,18,20,21,22,25,34,31,32,33,28,26,27,30,29/E:(3,4)(5,6)(7,8)(10,11)(27,28,29)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s6;d7;;;s1d2;s3d4;s5d6;s7;d12;s8d9;s10d11;s11d16;s13s17;s14;s16;s17;s15;d21;s12s18s26;s19s24;d22;s22;s25;s25;s25;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;.6316,-3.5502,0;3.0148,.5903,0;2.4809,2.2411,0;.2221,-2.6378,0;-1.3629,-3.3439,0;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.1777,1.8781,0;.0409,-4.3635,0;;2.2648,1.2595,0;-.7722,-2.5306,0;-.9594,-4.2645,0;-.3065,.9518,0;-4.1211,2.1895,0;.4505,-5.2758,0;-.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;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;-1.547,-5.0736,0;-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;1.129,-3.6017,0;2.9116,.101,0;2.1108,2.5773,0;.5159,-2.2333,0;-1.86,-3.2902,0;1.2949,-.4049,0;-.0057,-5.4805,0;.9066,-5.071,0;.6552,-5.7319,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5636,0;-5.3396,1.6744,0;

Duplicates CHEMBL5195886

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195886.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195886.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195886.sdf

Formula	C₂₅H₁₉ClF₃N₃O₂
MW	485.9
InChIKey	UVHPIQQIVIYTSP-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.33
logP	6.9032
PSA	67.15
MR	124.73
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.914
PM7_Total_Energy_ev	-6139.74442
PM7_Electronic_Energy_ev	-47126.76356
PM7_Dipole_Debye	3.64509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-1.608
PM7_COSMO_Area_square_ang	467.67
PM7_COSMO_Volue_cubic_ang	540.21
PM7_Electron_Affinity_ev	1.608
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	6.674
PM7_Global_Hardness_ev	3.337
PM7_Global_Softness_ev	0.2996703626011388
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-0.83425
PM7_Electrophilicity_ev	3.6639234342223554
OPENEYE_Name	4-[4-[(3-chloro-4-methyl-anilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILES	c1cc(ccc1c2c(cn(n2)c3ccc(cc3)C(F)(F)F)CNc4ccc(c(c4)Cl)C)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1nn(cc1CNc1ccc(c(c1)Cl)C)c1ccc(cc1)C(F)(F)F
InChI	1/C25H19ClF3N3O2/c1-15-2-9-20(12-22(15)26)30-13-18-14-32(21-10-7-19(8-11-21)25(27,28)29)31-23(18)16-3-5-17(6-4-16)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C25H19ClF3N3O2/c1-15-2-9-20(12-22(15)26)30-13-18-14-32(21-10-7-19(8-11-21)25(27,28)29)31-23(18)16-3-5-17(6-4-16)24(33)34/h2-12,14,30H,13H2,1H3,(H,33,34)
AuxInfo	1/1/N:23,7,1,2,3,4,5,6,10,8,9,11,24,12,16,13,14,17,15,19,18,20,21,22,25,34,31,32,33,28,26,27,29,30/E:(3,4)(5,6)(7,8)(10,11)(27,28,29)(33,34)/F:23,7,1,2,3,4,5,6,10,8,9,11,24,12,16,13,14,17,15,19,18,20,21,22,25,34,31,32,33,28,26,27,30,29/E:(3,4)(5,6)(7,8)(10,11)(27,28,29)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s6;d7;;;s1d2;s3d4;s5d6;s7;d12;s8d9;s10d11;s11d16;s13s17;s14;s16;s17;s15;d21;s12s18s26;s19s24;d22;s22;s25;s25;s25;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;.6316,-3.5502,0;3.0148,.5903,0;2.4809,2.2411,0;.2221,-2.6378,0;-1.3629,-3.3439,0;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.1777,1.8781,0;.0409,-4.3635,0;;2.2648,1.2595,0;-.7722,-2.5306,0;-.9594,-4.2645,0;-.3065,.9518,0;-4.1211,2.1895,0;.4505,-5.2758,0;-.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;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;-1.547,-5.0736,0;-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;1.129,-3.6017,0;2.9116,.101,0;2.1108,2.5773,0;.5159,-2.2333,0;-1.86,-3.2902,0;1.2949,-.4049,0;-.0057,-5.4805,0;.9066,-5.071,0;.6552,-5.7319,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5636,0;-5.3396,1.6744,0;
Duplicates	CHEMBL5195886
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195886.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195886.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195886.sdf