CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189182 (2531234)

Formula C₁₇H₁₈F₃N₃O₂

MW 353.35

InChIKey WPVIHHAYANNLMW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

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 3.81

logP 4.2048

PSA 60.05

MR 88.6783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.24821

PM7_Total_Energy_ev -4876.4059

PM7_Electronic_Energy_ev -34129.42162

PM7_Dipole_Debye 5.38334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 346.75

PM7_COSMO_Volue_cubic_ang 398.87

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 2.585206062291435

OPENEYE_Name 2-methyl-4-(4,4,4-trifluoro-3,3-dimethyl-butyl)pyrazolo[3,4-b]indole-7-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)c3cn(nc3n2CCC(C)(C)C(F)(F)F)C

Canonical_SMILES Cn1nc2c(c1)c1c(n2CCC(C(F)(F)F)(C)C)ccc(c1)C(=O)O

InChI 1/C17H18F3N3O2/c1-16(2,17(18,19)20)6-7-23-13-5-4-10(15(24)25)8-11(13)12-9-22(3)21-14(12)23/h4-5,8-9H,6-7H2,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C17H18F3N3O2/c1-16(2,17(18,19)20)6-7-23-13-5-4-10(15(24)25)8-11(13)12-9-22(3)21-14(12)23/h4-5,8-9H,6-7H2,1-3H3,(H,24,25)

AuxInfo 1/1/N:11,12,13,1,2,14,15,3,4,7,5,6,8,9,10,16,17,23,24,25,18,19,20,21,22/E:(1,2)(18,19,20)(24,25)/F:11,12,13,1,2,14,15,3,4,7,5,6,8,9,10,16,17,23,24,25,18,19,20,22,21/E:(1,2)(18,19,20)/rA:43nCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;s6;s7;;;;;s14;s11s12s14;s16;d9;s4s13s18;s8s9s15;d10;s10;s17;s17;s17;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s22;/rC:;.8635,-.5043,0;.8736,1.5067,0;3.2838,2.1191,0;1.7426,.9967,0;2.6984,1.3061,0;.0051,1.0055,0;1.7415,-.0079,0;3.2908,.4981,0;-.8596,1.5078,0;2.9021,-4.195,0;4.1618,-4.8378,0;5.0443,2.4051,0;3.5449,-2.9353,0;3.2365,-1.9841,0;3.8534,-3.8866,0;4.8046,-3.5781,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.857,2.5078,0;-1.7269,1.0101,0;5.1131,-4.5293,0;4.4962,-2.6269,0;5.7559,-3.2697,0;-.4343,-.2478,0;.86,-1.0043,0;.8754,2.0067,0;3.1272,2.5939,0;2.7479,-3.7194,0;3.0564,-4.6706,0;2.4265,-4.3492,0;3.6862,-4.992,0;4.6374,-4.6836,0;4.3161,-5.3134,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;3.0693,-3.0895,0;4.0206,-2.7811,0;2.7609,-2.1383,0;3.7121,-1.8298,0;-2.1593,1.2612,0;

Duplicates CHEMBL5189182

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189182.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189182.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189182.sdf

Formula	C₁₇H₁₈F₃N₃O₂
MW	353.35
InChIKey	WPVIHHAYANNLMW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
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	3.81
logP	4.2048
PSA	60.05
MR	88.6783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.24821
PM7_Total_Energy_ev	-4876.4059
PM7_Electronic_Energy_ev	-34129.42162
PM7_Dipole_Debye	5.38334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	346.75
PM7_COSMO_Volue_cubic_ang	398.87
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	2.585206062291435
OPENEYE_Name	2-methyl-4-(4,4,4-trifluoro-3,3-dimethyl-butyl)pyrazolo[3,4-b]indole-7-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c3cn(nc3n2CCC(C)(C)C(F)(F)F)C
Canonical_SMILES	Cn1nc2c(c1)c1c(n2CCC(C(F)(F)F)(C)C)ccc(c1)C(=O)O
InChI	1/C17H18F3N3O2/c1-16(2,17(18,19)20)6-7-23-13-5-4-10(15(24)25)8-11(13)12-9-22(3)21-14(12)23/h4-5,8-9H,6-7H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C17H18F3N3O2/c1-16(2,17(18,19)20)6-7-23-13-5-4-10(15(24)25)8-11(13)12-9-22(3)21-14(12)23/h4-5,8-9H,6-7H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:11,12,13,1,2,14,15,3,4,7,5,6,8,9,10,16,17,23,24,25,18,19,20,21,22/E:(1,2)(18,19,20)(24,25)/F:11,12,13,1,2,14,15,3,4,7,5,6,8,9,10,16,17,23,24,25,18,19,20,22,21/E:(1,2)(18,19,20)/rA:43nCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;s6;s7;;;;;s14;s11s12s14;s16;d9;s4s13s18;s8s9s15;d10;s10;s17;s17;s17;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s22;/rC:;.8635,-.5043,0;.8736,1.5067,0;3.2838,2.1191,0;1.7426,.9967,0;2.6984,1.3061,0;.0051,1.0055,0;1.7415,-.0079,0;3.2908,.4981,0;-.8596,1.5078,0;2.9021,-4.195,0;4.1618,-4.8378,0;5.0443,2.4051,0;3.5449,-2.9353,0;3.2365,-1.9841,0;3.8534,-3.8866,0;4.8046,-3.5781,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.857,2.5078,0;-1.7269,1.0101,0;5.1131,-4.5293,0;4.4962,-2.6269,0;5.7559,-3.2697,0;-.4343,-.2478,0;.86,-1.0043,0;.8754,2.0067,0;3.1272,2.5939,0;2.7479,-3.7194,0;3.0564,-4.6706,0;2.4265,-4.3492,0;3.6862,-4.992,0;4.6374,-4.6836,0;4.3161,-5.3134,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;3.0693,-3.0895,0;4.0206,-2.7811,0;2.7609,-2.1383,0;3.7121,-1.8298,0;-2.1593,1.2612,0;
Duplicates	CHEMBL5189182
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189182.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189182.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189182.sdf