CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189237 (2531299)

Formula C₁₇H₁₁F₃N₄O₂

MW 360.3

InChIKey XUFPSPPGSRPJHU-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.6292

PSA 72.94

MR 87.5843

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.78808

PM7_Total_Energy_ev -4966.72313

PM7_Electronic_Energy_ev -32820.38463

PM7_Dipole_Debye 8.77094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 340.99

PM7_COSMO_Volue_cubic_ang 374.49

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 3.473195625081989

OPENEYE_Name 2-methyl-4-[6-(trifluoromethyl)-3-pyridyl]pyrazolo[3,4-b]indole-7-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)c3cn(nc3n2c4ccc(nc4)C(F)(F)F)C

Canonical_SMILES Cn1nc2c(c1)c1c(n2c2ccc(nc2)C(F)(F)F)ccc(c1)C(=O)O

InChI 1/C17H11F3N4O2/c1-23-8-12-11-6-9(16(25)26)2-4-13(11)24(15(12)22-23)10-3-5-14(21-7-10)17(18,19)20/h2-8H,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C17H11F3N4O2/c1-23-8-12-11-6-9(16(25)26)2-4-13(11)24(15(12)22-23)10-3-5-14(21-7-10)17(18,19)20/h2-8H,1H3,(H,25,26)

AuxInfo 1/1/N:16,1,3,2,4,5,6,7,10,12,8,9,11,13,14,15,17,24,25,26,18,19,20,21,22,23/E:(18,19,20)(25,26)/F:16,1,3,2,4,5,6,7,10,12,8,9,11,13,14,15,17,24,25,26,18,19,20,21,23,22/E:(18,19,20)/rA:37nCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHH/rB:d1;;d3;;;;s5;d7s8;s1d5;s2d8;s3d6;s4;s9;s10;;s13;s6d13;d14;s7s16s19;s11s12s14;d15;s15;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s23;/rC:;.8635,-.5043,0;3.9829,-1.4806,0;4.2955,-2.4305,0;.8736,1.5067,0;2.3332,-2.0182,0;3.2838,2.1191,0;1.7426,.9967,0;2.6984,1.3061,0;.0051,1.0055,0;1.7415,-.0079,0;3.0051,-1.2706,0;3.6235,-3.1781,0;3.2908,.4981,0;-.8596,1.5078,0;5.0443,2.4051,0;3.9362,-4.1279,0;2.639,-2.9757,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.857,2.5078,0;-1.7269,1.0101,0;4.886,-3.8153,0;2.9863,-4.4406,0;4.2488,-5.0778,0;-.4343,-.2478,0;.86,-1.0043,0;4.3171,-1.1087,0;4.7848,-2.5333,0;.8754,2.0067,0;1.8443,-1.9132,0;3.1272,2.5939,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;-2.1593,1.2612,0;

Duplicates CHEMBL5189237

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189237.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189237.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189237.sdf

Formula	C₁₇H₁₁F₃N₄O₂
MW	360.3
InChIKey	XUFPSPPGSRPJHU-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.6292
PSA	72.94
MR	87.5843
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.78808
PM7_Total_Energy_ev	-4966.72313
PM7_Electronic_Energy_ev	-32820.38463
PM7_Dipole_Debye	8.77094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	340.99
PM7_COSMO_Volue_cubic_ang	374.49
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	3.473195625081989
OPENEYE_Name	2-methyl-4-[6-(trifluoromethyl)-3-pyridyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c3cn(nc3n2c4ccc(nc4)C(F)(F)F)C
Canonical_SMILES	Cn1nc2c(c1)c1c(n2c2ccc(nc2)C(F)(F)F)ccc(c1)C(=O)O
InChI	1/C17H11F3N4O2/c1-23-8-12-11-6-9(16(25)26)2-4-13(11)24(15(12)22-23)10-3-5-14(21-7-10)17(18,19)20/h2-8H,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C17H11F3N4O2/c1-23-8-12-11-6-9(16(25)26)2-4-13(11)24(15(12)22-23)10-3-5-14(21-7-10)17(18,19)20/h2-8H,1H3,(H,25,26)
AuxInfo	1/1/N:16,1,3,2,4,5,6,7,10,12,8,9,11,13,14,15,17,24,25,26,18,19,20,21,22,23/E:(18,19,20)(25,26)/F:16,1,3,2,4,5,6,7,10,12,8,9,11,13,14,15,17,24,25,26,18,19,20,21,23,22/E:(18,19,20)/rA:37nCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHH/rB:d1;;d3;;;;s5;d7s8;s1d5;s2d8;s3d6;s4;s9;s10;;s13;s6d13;d14;s7s16s19;s11s12s14;d15;s15;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s23;/rC:;.8635,-.5043,0;3.9829,-1.4806,0;4.2955,-2.4305,0;.8736,1.5067,0;2.3332,-2.0182,0;3.2838,2.1191,0;1.7426,.9967,0;2.6984,1.3061,0;.0051,1.0055,0;1.7415,-.0079,0;3.0051,-1.2706,0;3.6235,-3.1781,0;3.2908,.4981,0;-.8596,1.5078,0;5.0443,2.4051,0;3.9362,-4.1279,0;2.639,-2.9757,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.857,2.5078,0;-1.7269,1.0101,0;4.886,-3.8153,0;2.9863,-4.4406,0;4.2488,-5.0778,0;-.4343,-.2478,0;.86,-1.0043,0;4.3171,-1.1087,0;4.7848,-2.5333,0;.8754,2.0067,0;1.8443,-1.9132,0;3.1272,2.5939,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;-2.1593,1.2612,0;
Duplicates	CHEMBL5189237
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189237.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189237.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189237.sdf