CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187634 (2529556)

Formula C₂₅H₁₈F₃N₃O₄

MW 481.43

InChIKey NEPULIXYPIVLLU-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 5.6396

PSA 104.45

MR 121.713

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.94558

PM7_Total_Energy_ev -6449.99491

PM7_Electronic_Energy_ev -48755.54526

PM7_Dipole_Debye 4.63577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -1.682

PM7_COSMO_Area_square_ang 463.5

PM7_COSMO_Volue_cubic_ang 533.35

PM7_Electron_Affinity_ev 1.682

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 6.982

PM7_Global_Hardness_ev 3.491

PM7_Global_Softness_ev 0.2864508736751647

PM7_Chemical_Potential_ev -5.173

PM7_Electronigativity_ev 5.173

PM7_Back_Donation_Energy_ev -0.87275

PM7_Electrophilicity_ev 3.8327025207676884

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

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

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

InChI 1/C25H18F3N3O4/c26-25(27,28)19-7-11-21(12-8-19)31-14-18(13-29-20-9-5-17(6-10-20)24(34)35)22(30-31)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)(H,34,35)/f/h32,34H

InChI_3D 1S/C25H18F3N3O4/c26-25(27,28)19-7-11-21(12-8-19)31-14-18(13-29-20-9-5-17(6-10-20)24(34)35)22(30-31)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)(H,34,35)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,24,13,14,15,16,18,17,20,19,21,22,23,25,33,34,35,28,26,27,29,31,30,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27,28)(32,33)(34,35)/F:1,2,3,4,5,6,7,8,11,12,9,10,24,13,14,15,16,18,17,20,19,21,22,23,25,33,34,35,28,26,27,31,29,32,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d7;s8;d5;s6;;s1d2;s3d4;s5d6;s7d8;d13;s9d10;s11d12;s14s18;s15;s16;s18;s17;d21;s13s19s26;s20s24;d22;d23;s22;s23;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s28;s31;s32;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;.6343,-3.5617,0;-.9516,-4.2653,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;.2267,-2.6428,0;-1.3592,-3.3465,0;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;.0431,-4.3682,0;4.1777,1.8781,0;;2.2648,1.2595,0;-.7722,-2.5306,0;-.3065,.9518,0;-4.1211,2.1895,0;.4487,-5.2823,0;-.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;1.4431,-5.3881,0;-4.864,1.5201,0;-.1402,-6.0906,0;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;1.1315,-3.6153,0;-1.2454,-4.6698,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;.5223,-2.2396,0;-1.8566,-3.295,0;1.2949,-.4049,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5636,0;-5.3396,1.6744,0;.0626,-6.5476,0;

Duplicates CHEMBL5187634

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187634.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187634.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187634.sdf

Formula	C₂₅H₁₈F₃N₃O₄
MW	481.43
InChIKey	NEPULIXYPIVLLU-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	5.6396
PSA	104.45
MR	121.713
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.94558
PM7_Total_Energy_ev	-6449.99491
PM7_Electronic_Energy_ev	-48755.54526
PM7_Dipole_Debye	4.63577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-1.682
PM7_COSMO_Area_square_ang	463.5
PM7_COSMO_Volue_cubic_ang	533.35
PM7_Electron_Affinity_ev	1.682
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	6.982
PM7_Global_Hardness_ev	3.491
PM7_Global_Softness_ev	0.2864508736751647
PM7_Chemical_Potential_ev	-5.173
PM7_Electronigativity_ev	5.173
PM7_Back_Donation_Energy_ev	-0.87275
PM7_Electrophilicity_ev	3.8327025207676884
OPENEYE_Name	4-[4-[(4-carboxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILES	c1cc(ccc1c2c(cn(n2)c3ccc(cc3)C(F)(F)F)CNc4ccc(cc4)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1nn(cc1CNc1ccc(cc1)C(=O)O)c1ccc(cc1)C(F)(F)F
InChI	1/C25H18F3N3O4/c26-25(27,28)19-7-11-21(12-8-19)31-14-18(13-29-20-9-5-17(6-10-20)24(34)35)22(30-31)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)(H,34,35)/f/h32,34H
InChI_3D	1S/C25H18F3N3O4/c26-25(27,28)19-7-11-21(12-8-19)31-14-18(13-29-20-9-5-17(6-10-20)24(34)35)22(30-31)15-1-3-16(4-2-15)23(32)33/h1-12,14,29H,13H2,(H,32,33)(H,34,35)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,24,13,14,15,16,18,17,20,19,21,22,23,25,33,34,35,28,26,27,29,31,30,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27,28)(32,33)(34,35)/F:1,2,3,4,5,6,7,8,11,12,9,10,24,13,14,15,16,18,17,20,19,21,22,23,25,33,34,35,28,26,27,31,29,32,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d7;s8;d5;s6;;s1d2;s3d4;s5d6;s7d8;d13;s9d10;s11d12;s14s18;s15;s16;s18;s17;d21;s13s19s26;s20s24;d22;d23;s22;s23;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s28;s31;s32;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;.6343,-3.5617,0;-.9516,-4.2653,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;.2267,-2.6428,0;-1.3592,-3.3465,0;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;.0431,-4.3682,0;4.1777,1.8781,0;;2.2648,1.2595,0;-.7722,-2.5306,0;-.3065,.9518,0;-4.1211,2.1895,0;.4487,-5.2823,0;-.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;1.4431,-5.3881,0;-4.864,1.5201,0;-.1402,-6.0906,0;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;1.1315,-3.6153,0;-1.2454,-4.6698,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;.5223,-2.2396,0;-1.8566,-3.295,0;1.2949,-.4049,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5636,0;-5.3396,1.6744,0;.0626,-6.5476,0;
Duplicates	CHEMBL5187634
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187634.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187634.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187634.sdf