CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185002 (2526756)

Formula C₂₀H₁₆F₃N₃O₃

MW 403.36

InChIKey RJMJVAFQMNKPLV-XRXRYMQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

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 1.6

logP 4.2821

PSA 84.22

MR 99.1175

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.07175

PM7_Total_Energy_ev -5513.10947

PM7_Electronic_Energy_ev -41588.83785

PM7_Dipole_Debye 7.45065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 377.37

PM7_COSMO_Volue_cubic_ang 441.68

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 3.4584170195541164

OPENEYE_Name 5-[(4-methylbenzoyl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid

SMILES c1ccc(c(c1)Cn2c(cc(n2)C(=O)O)NC(=O)c3ccc(cc3)C)C(F)(F)F

Canonical_SMILES Cc1ccc(cc1)C(=O)Nc1cc(nn1Cc1ccccc1C(F)(F)F)C(=O)O

InChI 1/C20H16F3N3O3/c1-12-6-8-13(9-7-12)18(27)24-17-10-16(19(28)29)25-26(17)11-14-4-2-3-5-15(14)20(21,22)23/h2-10H,11H2,1H3,(H,24,27)(H,28,29)/f/h24,28H

InChI_3D 1S/C20H16F3N3O3/c1-12-6-8-13(9-7-12)18(27)24-17-10-16(19(28)29)25-26(17)11-14-4-2-3-5-15(14)20(21,22)23/h2-10H,11H2,1H3,(H,24,27)(H,28,29)

AuxInfo 1/1/N:18,1,2,5,6,7,8,3,4,9,19,11,10,12,13,14,15,16,17,20,27,28,29,23,21,22,24,25,26/E:(6,7)(8,9)(21,22,23)(28,29)/F:18,1,2,5,6,7,8,3,4,9,19,11,10,12,13,14,15,16,17,20,27,28,29,23,21,22,24,26,25/E:(6,7)(8,9)(21,22,23)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;s7d8;d5;d6s12;s9;d9;s10;s14;s11;s12;s13;d14;s15s19s21;s15s16;d16;d17;s17;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s23;s26;/rC:5.6255,1.4297,0;5.8405,2.4064,0;2.7593,-2.428,0;4.1641,-1.4099,0;4.674,1.1221,0;5.0964,3.0822,0;3.3491,-3.242,0;4.754,-2.2238,0;;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;4.1374,2.7814,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;-1.2577,1.2604,0;4.9363,-3.9537,0;2.2648,1.2595,0;3.3971,3.4538,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;-1.466,2.2385,0;-2.0006,.591,0;4.0695,4.194,0;2.7248,2.7136,0;2.6569,4.1262,0;5.9956,1.0935,0;6.3169,2.5581,0;2.2619,-2.479,0;4.3674,-.9531,0;4.5686,.6333,0;5.204,3.5705,0;3.1439,-3.6979,0;5.2512,-2.1707,0;-.2944,-.4041,0;4.5314,-4.2471,0;5.3412,-3.6603,0;5.2297,-4.3586,0;2.4186,.7837,0;2.1109,1.7352,0;1.3844,-1.2663,0;-2.4761,.7453,0;

Duplicates CHEMBL5185002

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185002.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185002.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185002.sdf

Formula	C₂₀H₁₆F₃N₃O₃
MW	403.36
InChIKey	RJMJVAFQMNKPLV-XRXRYMQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
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	1.6
logP	4.2821
PSA	84.22
MR	99.1175
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.07175
PM7_Total_Energy_ev	-5513.10947
PM7_Electronic_Energy_ev	-41588.83785
PM7_Dipole_Debye	7.45065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	377.37
PM7_COSMO_Volue_cubic_ang	441.68
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	3.4584170195541164
OPENEYE_Name	5-[(4-methylbenzoyl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
SMILES	c1ccc(c(c1)Cn2c(cc(n2)C(=O)O)NC(=O)c3ccc(cc3)C)C(F)(F)F
Canonical_SMILES	Cc1ccc(cc1)C(=O)Nc1cc(nn1Cc1ccccc1C(F)(F)F)C(=O)O
InChI	1/C20H16F3N3O3/c1-12-6-8-13(9-7-12)18(27)24-17-10-16(19(28)29)25-26(17)11-14-4-2-3-5-15(14)20(21,22)23/h2-10H,11H2,1H3,(H,24,27)(H,28,29)/f/h24,28H
InChI_3D	1S/C20H16F3N3O3/c1-12-6-8-13(9-7-12)18(27)24-17-10-16(19(28)29)25-26(17)11-14-4-2-3-5-15(14)20(21,22)23/h2-10H,11H2,1H3,(H,24,27)(H,28,29)
AuxInfo	1/1/N:18,1,2,5,6,7,8,3,4,9,19,11,10,12,13,14,15,16,17,20,27,28,29,23,21,22,24,25,26/E:(6,7)(8,9)(21,22,23)(28,29)/F:18,1,2,5,6,7,8,3,4,9,19,11,10,12,13,14,15,16,17,20,27,28,29,23,21,22,24,26,25/E:(6,7)(8,9)(21,22,23)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;s7d8;d5;d6s12;s9;d9;s10;s14;s11;s12;s13;d14;s15s19s21;s15s16;d16;d17;s17;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s23;s26;/rC:5.6255,1.4297,0;5.8405,2.4064,0;2.7593,-2.428,0;4.1641,-1.4099,0;4.674,1.1221,0;5.0964,3.0822,0;3.3491,-3.242,0;4.754,-2.2238,0;;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;4.1374,2.7814,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;-1.2577,1.2604,0;4.9363,-3.9537,0;2.2648,1.2595,0;3.3971,3.4538,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;-1.466,2.2385,0;-2.0006,.591,0;4.0695,4.194,0;2.7248,2.7136,0;2.6569,4.1262,0;5.9956,1.0935,0;6.3169,2.5581,0;2.2619,-2.479,0;4.3674,-.9531,0;4.5686,.6333,0;5.204,3.5705,0;3.1439,-3.6979,0;5.2512,-2.1707,0;-.2944,-.4041,0;4.5314,-4.2471,0;5.3412,-3.6603,0;5.2297,-4.3586,0;2.4186,.7837,0;2.1109,1.7352,0;1.3844,-1.2663,0;-2.4761,.7453,0;
Duplicates	CHEMBL5185002
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185002.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185002.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185002.sdf