CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194881 (2537531)

Formula C₂₀H₁₆F₃N₃O₃

MW 403.36

InChIKey RYFIASSCTBLGCG-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 -183.7386

PM7_Total_Energy_ev -5513.56661

PM7_Electronic_Energy_ev -40071.45336

PM7_Dipole_Debye 6.86041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 389.95

PM7_COSMO_Volue_cubic_ang 453.52

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -5.386

PM7_Electronigativity_ev 5.386

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 3.57605966469428

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

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

Canonical_SMILES Cc1ccc(cc1)C(=O)Nc1cc(nn1Cc1ccc(cc1)C(F)(F)F)C(=O)O

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

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

AuxInfo 1/1/N:18,3,4,5,6,1,2,7,8,9,19,11,12,10,13,14,15,16,17,20,27,28,29,23,21,22,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)(28,29)/F:18,3,4,5,6,1,2,7,8,9,19,11,12,10,13,14,15,16,17,20,27,28,29,23,21,22,24,26,25/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;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:2.7593,-2.428,0;4.1641,-1.4099,0;3.3491,-3.242,0;4.754,-2.2238,0;4.1363,2.7764,0;4.6702,1.1256,0;5.0928,3.0857,0;5.6266,1.4349,0;;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;5.8428,2.4165,0;-.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;6.7943,2.7242,0;.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;6.4866,3.6757,0;7.1019,1.7727,0;7.7457,3.0319,0;2.2619,-2.479,0;4.3674,-.9531,0;3.1439,-3.6979,0;5.2512,-2.1707,0;3.7648,3.111,0;4.5648,.6368,0;5.196,3.5749,0;5.9967,1.0987,0;-.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 CHEMBL5194881

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194881.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194881.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194881.sdf

Formula	C₂₀H₁₆F₃N₃O₃
MW	403.36
InChIKey	RYFIASSCTBLGCG-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	-183.7386
PM7_Total_Energy_ev	-5513.56661
PM7_Electronic_Energy_ev	-40071.45336
PM7_Dipole_Debye	6.86041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	389.95
PM7_COSMO_Volue_cubic_ang	453.52
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-5.386
PM7_Electronigativity_ev	5.386
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	3.57605966469428
OPENEYE_Name	5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1C(=O)Nc2cc(nn2Cc3ccc(cc3)C(F)(F)F)C(=O)O)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)Nc1cc(nn1Cc1ccc(cc1)C(F)(F)F)C(=O)O
InChI	1/C20H16F3N3O3/c1-12-2-6-14(7-3-12)18(27)24-17-10-16(19(28)29)25-26(17)11-13-4-8-15(9-5-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,27)(H,28,29)/f/h24,28H
InChI_3D	1S/C20H16F3N3O3/c1-12-2-6-14(7-3-12)18(27)24-17-10-16(19(28)29)25-26(17)11-13-4-8-15(9-5-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,27)(H,28,29)
AuxInfo	1/1/N:18,3,4,5,6,1,2,7,8,9,19,11,12,10,13,14,15,16,17,20,27,28,29,23,21,22,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)(28,29)/F:18,3,4,5,6,1,2,7,8,9,19,11,12,10,13,14,15,16,17,20,27,28,29,23,21,22,24,26,25/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;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:2.7593,-2.428,0;4.1641,-1.4099,0;3.3491,-3.242,0;4.754,-2.2238,0;4.1363,2.7764,0;4.6702,1.1256,0;5.0928,3.0857,0;5.6266,1.4349,0;;3.1698,-1.5161,0;4.3495,-3.144,0;3.9299,1.7979,0;5.8428,2.4165,0;-.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;6.7943,2.7242,0;.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;6.4866,3.6757,0;7.1019,1.7727,0;7.7457,3.0319,0;2.2619,-2.479,0;4.3674,-.9531,0;3.1439,-3.6979,0;5.2512,-2.1707,0;3.7648,3.111,0;4.5648,.6368,0;5.196,3.5749,0;5.9967,1.0987,0;-.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	CHEMBL5194881
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194881.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194881.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194881.sdf