CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189923 (2532067)

Formula C₁₈H₉F₆N₃O₂

MW 413.29

InChIKey KASCJROQXOPHOI-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.1735

PSA 60.05

MR 89.8253

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.48141

PM7_Total_Energy_ev -6273.98107

PM7_Electronic_Energy_ev -40584.94276

PM7_Dipole_Debye 3.89307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 365.25

PM7_COSMO_Volue_cubic_ang 406.39

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -5.3055

PM7_Electronigativity_ev 5.3055

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 3.6175723236087904

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

SMILES c1cc2c(cc1C(=O)O)c3cn(nc3n2c4ccc(cc4)C(F)(F)F)C(F)(F)F

Canonical_SMILES OC(=O)c1ccc2c(c1)c1cn(nc1n2c1ccc(cc1)C(F)(F)F)C(F)(F)F

InChI 1/C18H9F6N3O2/c19-17(20,21)10-2-4-11(5-3-10)27-14-6-1-9(16(28)29)7-12(14)13-8-26(18(22,23)24)25-15(13)27/h1-8H,(H,28,29)/f/h28H

InChI_3D 1S/C18H9F6N3O2/c19-17(20,21)10-2-4-11(5-3-10)27-14-6-1-9(16(28)29)7-12(14)13-8-26(18(22,23)24)25-15(13)27/h1-8H,(H,28,29)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,11,12,14,9,10,13,15,16,17,18,24,25,26,27,28,29,19,20,21,22,23/E:(2,3)(4,5)(19,20,21)(22,23,24)(28,29)/F:1,2,3,5,6,4,7,8,11,12,14,9,10,13,15,16,17,18,24,25,26,27,28,29,19,20,21,23,22/E:(2,3)(4,5)(19,20,21)(22,23,24)/rA:38nCCCCCCCCCCCCCCCCCCNNNOOFFFFFFHHHHHHHHH/rB:;;d1;d2;s3;;;s7;d8s9;s1d7;s2d3;s4d9;s5d6;s10;s11;s12;;d15;s8s18s19;s13s14s15;d16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s23;/rC:;2.6466,-2.9774,0;4.297,-2.4422,0;.8635,-.5043,0;2.3365,-2.0212,0;3.9869,-1.486,0;.8736,1.5067,0;3.2838,2.1191,0;1.7426,.9967,0;2.6984,1.3061,0;.0051,1.0055,0;3.6252,-3.183,0;1.7415,-.0079,0;3.0051,-1.2706,0;3.2908,.4981,0;-.8596,1.5078,0;3.9337,-4.1343,0;5.0443,2.4051,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.857,2.5078,0;-1.7269,1.0101,0;4.8849,-3.8258,0;2.9825,-4.4427,0;4.2421,-5.0855,0;4.453,3.2116,0;5.6357,1.5987,0;5.8508,2.9964,0;-.4343,-.2478,0;2.3123,-3.3492,0;4.7859,-2.5472,0;.86,-1.0043,0;1.8472,-1.9184,0;4.3228,-1.1156,0;.8754,2.0067,0;3.1272,2.5939,0;-2.1593,1.2612,0;

Duplicates CHEMBL5189923

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189923.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189923.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189923.sdf

Formula	C₁₈H₉F₆N₃O₂
MW	413.29
InChIKey	KASCJROQXOPHOI-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.1735
PSA	60.05
MR	89.8253
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.48141
PM7_Total_Energy_ev	-6273.98107
PM7_Electronic_Energy_ev	-40584.94276
PM7_Dipole_Debye	3.89307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	365.25
PM7_COSMO_Volue_cubic_ang	406.39
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-5.3055
PM7_Electronigativity_ev	5.3055
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	3.6175723236087904
OPENEYE_Name	2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c3cn(nc3n2c4ccc(cc4)C(F)(F)F)C(F)(F)F
Canonical_SMILES	OC(=O)c1ccc2c(c1)c1cn(nc1n2c1ccc(cc1)C(F)(F)F)C(F)(F)F
InChI	1/C18H9F6N3O2/c19-17(20,21)10-2-4-11(5-3-10)27-14-6-1-9(16(28)29)7-12(14)13-8-26(18(22,23)24)25-15(13)27/h1-8H,(H,28,29)/f/h28H
InChI_3D	1S/C18H9F6N3O2/c19-17(20,21)10-2-4-11(5-3-10)27-14-6-1-9(16(28)29)7-12(14)13-8-26(18(22,23)24)25-15(13)27/h1-8H,(H,28,29)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,11,12,14,9,10,13,15,16,17,18,24,25,26,27,28,29,19,20,21,22,23/E:(2,3)(4,5)(19,20,21)(22,23,24)(28,29)/F:1,2,3,5,6,4,7,8,11,12,14,9,10,13,15,16,17,18,24,25,26,27,28,29,19,20,21,23,22/E:(2,3)(4,5)(19,20,21)(22,23,24)/rA:38nCCCCCCCCCCCCCCCCCCNNNOOFFFFFFHHHHHHHHH/rB:;;d1;d2;s3;;;s7;d8s9;s1d7;s2d3;s4d9;s5d6;s10;s11;s12;;d15;s8s18s19;s13s14s15;d16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s23;/rC:;2.6466,-2.9774,0;4.297,-2.4422,0;.8635,-.5043,0;2.3365,-2.0212,0;3.9869,-1.486,0;.8736,1.5067,0;3.2838,2.1191,0;1.7426,.9967,0;2.6984,1.3061,0;.0051,1.0055,0;3.6252,-3.183,0;1.7415,-.0079,0;3.0051,-1.2706,0;3.2908,.4981,0;-.8596,1.5078,0;3.9337,-4.1343,0;5.0443,2.4051,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.857,2.5078,0;-1.7269,1.0101,0;4.8849,-3.8258,0;2.9825,-4.4427,0;4.2421,-5.0855,0;4.453,3.2116,0;5.6357,1.5987,0;5.8508,2.9964,0;-.4343,-.2478,0;2.3123,-3.3492,0;4.7859,-2.5472,0;.86,-1.0043,0;1.8472,-1.9184,0;4.3228,-1.1156,0;.8754,2.0067,0;3.1272,2.5939,0;-2.1593,1.2612,0;
Duplicates	CHEMBL5189923
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189923.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189923.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189923.sdf