CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188167 (2530118)

Formula C₁₉H₁₄F₃N₃O₂

MW 373.34

InChIKey KXXBGOXEWUFGDB-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.21

logP 4.7171

PSA 60.05

MR 94.5963

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.134

PM7_Total_Energy_ev -5067.34948

PM7_Electronic_Energy_ev -34864.4876

PM7_Dipole_Debye 6.59592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 362.93

PM7_COSMO_Volue_cubic_ang 402.52

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 3.1370498963864786

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

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

Canonical_SMILES CCn1nc2c(c1)c1c(n2c2ccc(cc2)C(F)(F)F)ccc(c1)C(=O)O

InChI 1/C19H14F3N3O2/c1-2-24-10-15-14-9-11(18(26)27)3-8-16(14)25(17(15)23-24)13-6-4-12(5-7-13)19(20,21)22/h3-10H,2H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C19H14F3N3O2/c1-2-24-10-15-14-9-11(18(26)27)3-8-16(14)25(17(15)23-24)13-6-4-12(5-7-13)19(20,21)22/h3-10H,2H2,1H3,(H,26,27)

AuxInfo 1/1/N:17,18,1,2,3,5,6,4,7,8,11,12,14,9,10,13,15,16,19,25,26,27,20,21,22,23,24/E:(4,5)(6,7)(20,21,22)(26,27)/F:17,18,1,2,3,5,6,4,7,8,11,12,14,9,10,13,15,16,19,25,26,27,20,21,22,24,23/E:(4,5)(6,7)(20,21,22)/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;d8s9;s1d7;s2d3;s4d9;s5d6;s10;s11;;s17;s12;d15;s8s18s20;s13s14s15;d16;s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s24;/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;5.8508,2.9964,0;5.0443,2.4051,0;3.9337,-4.1343,0;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;-.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;6.1464,2.5932,0;5.5551,3.3997,0;6.254,3.2921,0;4.7487,2.8083,0;5.34,2.0019,0;-2.1593,1.2612,0;

Duplicates CHEMBL5188167

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188167.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188167.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188167.sdf

Formula	C₁₉H₁₄F₃N₃O₂
MW	373.34
InChIKey	KXXBGOXEWUFGDB-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.21
logP	4.7171
PSA	60.05
MR	94.5963
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.134
PM7_Total_Energy_ev	-5067.34948
PM7_Electronic_Energy_ev	-34864.4876
PM7_Dipole_Debye	6.59592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	362.93
PM7_COSMO_Volue_cubic_ang	402.52
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	3.1370498963864786
OPENEYE_Name	2-ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c3cn(nc3n2c4ccc(cc4)C(F)(F)F)CC
Canonical_SMILES	CCn1nc2c(c1)c1c(n2c2ccc(cc2)C(F)(F)F)ccc(c1)C(=O)O
InChI	1/C19H14F3N3O2/c1-2-24-10-15-14-9-11(18(26)27)3-8-16(14)25(17(15)23-24)13-6-4-12(5-7-13)19(20,21)22/h3-10H,2H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C19H14F3N3O2/c1-2-24-10-15-14-9-11(18(26)27)3-8-16(14)25(17(15)23-24)13-6-4-12(5-7-13)19(20,21)22/h3-10H,2H2,1H3,(H,26,27)
AuxInfo	1/1/N:17,18,1,2,3,5,6,4,7,8,11,12,14,9,10,13,15,16,19,25,26,27,20,21,22,23,24/E:(4,5)(6,7)(20,21,22)(26,27)/F:17,18,1,2,3,5,6,4,7,8,11,12,14,9,10,13,15,16,19,25,26,27,20,21,22,24,23/E:(4,5)(6,7)(20,21,22)/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;d8s9;s1d7;s2d3;s4d9;s5d6;s10;s11;;s17;s12;d15;s8s18s20;s13s14s15;d16;s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s24;/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;5.8508,2.9964,0;5.0443,2.4051,0;3.9337,-4.1343,0;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;-.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;6.1464,2.5932,0;5.5551,3.3997,0;6.254,3.2921,0;4.7487,2.8083,0;5.34,2.0019,0;-2.1593,1.2612,0;
Duplicates	CHEMBL5188167
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188167.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188167.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188167.sdf