CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188554 (2530540)

Formula C₂₂H₂₂FN₃O₃

MW 395.43

InChIKey YFUKWJIYOOYMNN-XRXRYMQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 4.3915

PSA 84.22

MR 108.378

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.58577

PM7_Total_Energy_ev -4908.49925

PM7_Electronic_Energy_ev -38964.25877

PM7_Dipole_Debye 8.12655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 406.32

PM7_COSMO_Volue_cubic_ang 478.42

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.9890655089609934

OPENEYE_Name 5-[(4-~{tert}-butylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid

SMILES c1cc(ccc1C(=O)Nc2cc(nn2Cc3ccc(cc3)F)C(=O)O)C(C)(C)C

Canonical_SMILES Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)O

InChI 1/C22H22FN3O3/c1-22(2,3)16-8-6-15(7-9-16)20(27)24-19-12-18(21(28)29)25-26(19)13-14-4-10-17(23)11-5-14/h4-12H,13H2,1-3H3,(H,24,27)(H,28,29)/f/h24,28H

InChI_3D 1S/C22H22FN3O3/c1-22(2,3)16-8-6-15(7-9-16)20(27)24-19-12-18(21(28)29)25-26(19)13-14-4-10-17(23)11-5-14/h4-12H,13H2,1-3H3,(H,24,27)(H,28,29)

AuxInfo 1/1/N:18,19,20,5,6,1,2,3,4,7,8,9,21,11,10,12,13,14,15,16,17,22,29,25,23,24,26,27,28/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(28,29)/F:18,19,20,5,6,1,2,3,4,7,8,9,21,11,10,12,13,14,15,16,17,22,29,25,23,24,26,28,27/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;s9;d9;s10;s14;;;;s11;s12s18s19s20;d14;s15s21s23;s15s16;d16;d17;s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s28;/rC:3.1994,-3.0353,0;4.6042,-2.0172,0;3.7892,-3.8492,0;5.1941,-2.8311,0;4.1363,2.7764,0;4.6702,1.1256,0;5.0928,3.0857,0;5.6266,1.4349,0;;3.6099,-2.1234,0;3.9299,1.7979,0;4.7896,-3.7513,0;5.8428,2.4165,0;-.3065,.9518,0;1.0015,0,0;3.0231,-1.3137,0;-1.2577,1.2604,0;5.0068,-5.7551,0;6.6262,-4.5815,0;6.4033,-5.978,0;2.2648,1.2595,0;5.8165,-5.1683,0;.5008,1.5426,0;1.3133,.9518,0;2.0284,-1.417,0;3.4309,-.4006,0;-1.466,2.2385,0;-2.0006,.591,0;6.7943,2.7242,0;2.702,-3.0863,0;4.8075,-1.5604,0;3.584,-4.3052,0;5.6913,-2.778,0;3.7648,3.111,0;4.5648,.6368,0;5.196,3.5749,0;5.9967,1.0987,0;-.2944,-.4041,0;4.7134,-5.3503,0;5.3002,-6.16,0;4.6019,-6.0485,0;6.9196,-4.9864,0;6.3328,-4.1766,0;7.0311,-4.2881,0;5.9985,-6.2714,0;6.8082,-5.6846,0;6.6967,-6.3829,0;2.4186,.7837,0;2.1109,1.7352,0;1.8245,-1.8735,0;-2.4761,.7453,0;

Duplicates CHEMBL5188554

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188554.sdf

Formula	C₂₂H₂₂FN₃O₃
MW	395.43
InChIKey	YFUKWJIYOOYMNN-XRXRYMQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	4.3915
PSA	84.22
MR	108.378
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.58577
PM7_Total_Energy_ev	-4908.49925
PM7_Electronic_Energy_ev	-38964.25877
PM7_Dipole_Debye	8.12655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	406.32
PM7_COSMO_Volue_cubic_ang	478.42
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.9890655089609934
OPENEYE_Name	5-[(4-~{tert}-butylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1C(=O)Nc2cc(nn2Cc3ccc(cc3)F)C(=O)O)C(C)(C)C
Canonical_SMILES	Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)O
InChI	1/C22H22FN3O3/c1-22(2,3)16-8-6-15(7-9-16)20(27)24-19-12-18(21(28)29)25-26(19)13-14-4-10-17(23)11-5-14/h4-12H,13H2,1-3H3,(H,24,27)(H,28,29)/f/h24,28H
InChI_3D	1S/C22H22FN3O3/c1-22(2,3)16-8-6-15(7-9-16)20(27)24-19-12-18(21(28)29)25-26(19)13-14-4-10-17(23)11-5-14/h4-12H,13H2,1-3H3,(H,24,27)(H,28,29)
AuxInfo	1/1/N:18,19,20,5,6,1,2,3,4,7,8,9,21,11,10,12,13,14,15,16,17,22,29,25,23,24,26,27,28/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(28,29)/F:18,19,20,5,6,1,2,3,4,7,8,9,21,11,10,12,13,14,15,16,17,22,29,25,23,24,26,28,27/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;s9;d9;s10;s14;;;;s11;s12s18s19s20;d14;s15s21s23;s15s16;d16;d17;s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s28;/rC:3.1994,-3.0353,0;4.6042,-2.0172,0;3.7892,-3.8492,0;5.1941,-2.8311,0;4.1363,2.7764,0;4.6702,1.1256,0;5.0928,3.0857,0;5.6266,1.4349,0;;3.6099,-2.1234,0;3.9299,1.7979,0;4.7896,-3.7513,0;5.8428,2.4165,0;-.3065,.9518,0;1.0015,0,0;3.0231,-1.3137,0;-1.2577,1.2604,0;5.0068,-5.7551,0;6.6262,-4.5815,0;6.4033,-5.978,0;2.2648,1.2595,0;5.8165,-5.1683,0;.5008,1.5426,0;1.3133,.9518,0;2.0284,-1.417,0;3.4309,-.4006,0;-1.466,2.2385,0;-2.0006,.591,0;6.7943,2.7242,0;2.702,-3.0863,0;4.8075,-1.5604,0;3.584,-4.3052,0;5.6913,-2.778,0;3.7648,3.111,0;4.5648,.6368,0;5.196,3.5749,0;5.9967,1.0987,0;-.2944,-.4041,0;4.7134,-5.3503,0;5.3002,-6.16,0;4.6019,-6.0485,0;6.9196,-4.9864,0;6.3328,-4.1766,0;7.0311,-4.2881,0;5.9985,-6.2714,0;6.8082,-5.6846,0;6.6967,-6.3829,0;2.4186,.7837,0;2.1109,1.7352,0;1.8245,-1.8735,0;-2.4761,.7453,0;
Duplicates	CHEMBL5188554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188554.sdf