CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189241 (2531303)

Formula C₂₀H₁₈FN₃O₃

MW 367.38

InChIKey NBMWFSFKIKDJHB-ZVNAXFNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

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 1.19

logP 3.6564

PSA 84.22

MR 98.8805

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.96936

PM7_Total_Energy_ev -4608.62731

PM7_Electronic_Energy_ev -34543.16644

PM7_Dipole_Debye 7.89913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 377.97

PM7_COSMO_Volue_cubic_ang 436.74

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 3.0061591760299624

OPENEYE_Name 5-[(4-ethylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid

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

Canonical_SMILES CCc1ccc(cc1)C(=O)Nc1cc(nn1Cc1ccc(cc1)F)C(=O)O

InChI 1/C20H18FN3O3/c1-2-13-3-7-15(8-4-13)19(25)22-18-11-17(20(26)27)23-24(18)12-14-5-9-16(21)10-6-14/h3-11H,2,12H2,1H3,(H,22,25)(H,26,27)/f/h22,26H

InChI_3D 1S/C20H18FN3O3/c1-2-13-3-7-15(8-4-13)19(25)22-18-11-17(20(26)27)23-24(18)12-14-5-9-16(21)10-6-14/h3-11H,2,12H2,1H3,(H,22,25)(H,26,27)

AuxInfo 1/1/N:18,19,3,4,5,6,1,2,7,8,9,20,11,12,10,13,14,15,16,17,27,23,21,22,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(26,27)/F:18,19,3,4,5,6,1,2,7,8,9,20,11,12,10,13,14,15,16,17,27,23,21,22,24,26,25/E:(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;s9;d9;s10;s14;;s11s18;s12;d14;s15s20s21;s15s16;d16;d17;s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s23;s26;/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;4.7896,-3.7513,0;3.9299,1.7979,0;5.8428,2.4165,0;-.3065,.9518,0;1.0015,0,0;3.0231,-1.3137,0;-1.2577,1.2604,0;5.9632,-5.3707,0;5.3764,-4.561,0;2.2648,1.2595,0;.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;5.5583,-5.6641,0;6.3681,-5.0773,0;6.2566,-5.7756,0;4.9715,-4.8544,0;5.7813,-4.2676,0;2.4186,.7837,0;2.1109,1.7352,0;1.8245,-1.8735,0;-2.4761,.7453,0;

Duplicates CHEMBL5189241

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189241.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189241.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189241.sdf

Formula	C₂₀H₁₈FN₃O₃
MW	367.38
InChIKey	NBMWFSFKIKDJHB-ZVNAXFNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
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	1.19
logP	3.6564
PSA	84.22
MR	98.8805
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.96936
PM7_Total_Energy_ev	-4608.62731
PM7_Electronic_Energy_ev	-34543.16644
PM7_Dipole_Debye	7.89913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	377.97
PM7_COSMO_Volue_cubic_ang	436.74
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	3.0061591760299624
OPENEYE_Name	5-[(4-ethylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1C(=O)Nc2cc(nn2Cc3ccc(cc3)F)C(=O)O)CC
Canonical_SMILES	CCc1ccc(cc1)C(=O)Nc1cc(nn1Cc1ccc(cc1)F)C(=O)O
InChI	1/C20H18FN3O3/c1-2-13-3-7-15(8-4-13)19(25)22-18-11-17(20(26)27)23-24(18)12-14-5-9-16(21)10-6-14/h3-11H,2,12H2,1H3,(H,22,25)(H,26,27)/f/h22,26H
InChI_3D	1S/C20H18FN3O3/c1-2-13-3-7-15(8-4-13)19(25)22-18-11-17(20(26)27)23-24(18)12-14-5-9-16(21)10-6-14/h3-11H,2,12H2,1H3,(H,22,25)(H,26,27)
AuxInfo	1/1/N:18,19,3,4,5,6,1,2,7,8,9,20,11,12,10,13,14,15,16,17,27,23,21,22,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(26,27)/F:18,19,3,4,5,6,1,2,7,8,9,20,11,12,10,13,14,15,16,17,27,23,21,22,24,26,25/E:(3,4)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;s9;d9;s10;s14;;s11s18;s12;d14;s15s20s21;s15s16;d16;d17;s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s23;s26;/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;4.7896,-3.7513,0;3.9299,1.7979,0;5.8428,2.4165,0;-.3065,.9518,0;1.0015,0,0;3.0231,-1.3137,0;-1.2577,1.2604,0;5.9632,-5.3707,0;5.3764,-4.561,0;2.2648,1.2595,0;.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;5.5583,-5.6641,0;6.3681,-5.0773,0;6.2566,-5.7756,0;4.9715,-4.8544,0;5.7813,-4.2676,0;2.4186,.7837,0;2.1109,1.7352,0;1.8245,-1.8735,0;-2.4761,.7453,0;
Duplicates	CHEMBL5189241
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189241.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189241.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189241.sdf