CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199138_t1 (2542080)

Formula C₁₇H₉F₃N₃O₂

MW 344.28

InChIKey MWNRZGLVLDGKFO-ADRVOPPNNA-M

Entry_Date 2023-10-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.2238

PSA 70.91

MR 84.888

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.91321

PM7_Total_Energy_ev -4755.50748

PM7_Electronic_Energy_ev -30269.95449

PM7_Dipole_Debye 25.22099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.242

PM7_LUMO_Energy_ev 0.834

PM7_COSMO_Area_square_ang 320.88

PM7_COSMO_Volue_cubic_ang 355.4

PM7_Electron_Affinity_ev -0.834

PM7_Ionization_Energy_ev 5.242

PM7_Energy_Gap_ev 6.076

PM7_Global_Hardness_ev 3.038

PM7_Global_Softness_ev 0.32916392363396973

PM7_Chemical_Potential_ev -2.204

PM7_Electronigativity_ev 2.204

PM7_Back_Donation_Energy_ev -0.7595

PM7_Electrophilicity_ev 0.7994759710335747

OPENEYE_Name 4-[4-(trifluoromethyl)phenyl]-3~{H}-pyrazolo[5,4-b]indole-7-carboxylate

SMILES c1cc2c(cc1C(=O)[O-])c3cn[nH]c3n2c4ccc(cc4)C(F)(F)F

Canonical_SMILES OC(=O)c1ccc2c(c1)c1cn[nH]c1n2c1ccc(cc1)C(F)(F)F

InChI 1/C17H10F3N3O2/c18-17(19,20)10-2-4-11(5-3-10)23-14-6-1-9(16(24)25)7-12(14)13-8-21-22-15(13)23/h1-8H,(H,21,22)(H,24,25)/p-1/fC17H9F3N3O2/h22H/q-1

InChI_3D 1S/C17H10F3N3O2/c18-17(19,20)10-2-4-11(5-3-10)23-14-6-1-9(16(24)25)7-12(14)13-8-21-22-15(13)23/h1-8H,(H,21,22)(H,24,25)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,11,12,14,9,10,13,15,16,17,23,24,25,19,18,20,21,22/E:(2,3)(4,5)(18,19,20)(24,25)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNNOO-FFFHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s8s9;s1d7;s2d3;s4d9;s5d6;d10;s11;s12;s15;d8s18;s13s14s15;d16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;/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;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;4.648,.5197,0;

Duplicates CHEMBL5199138_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199138_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199138_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199138_t1.sdf

Formula	C₁₇H₉F₃N₃O₂
MW	344.28
InChIKey	MWNRZGLVLDGKFO-ADRVOPPNNA-M
Entry_Date	2023-10-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.2238
PSA	70.91
MR	84.888
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.91321
PM7_Total_Energy_ev	-4755.50748
PM7_Electronic_Energy_ev	-30269.95449
PM7_Dipole_Debye	25.22099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.242
PM7_LUMO_Energy_ev	0.834
PM7_COSMO_Area_square_ang	320.88
PM7_COSMO_Volue_cubic_ang	355.4
PM7_Electron_Affinity_ev	-0.834
PM7_Ionization_Energy_ev	5.242
PM7_Energy_Gap_ev	6.076
PM7_Global_Hardness_ev	3.038
PM7_Global_Softness_ev	0.32916392363396973
PM7_Chemical_Potential_ev	-2.204
PM7_Electronigativity_ev	2.204
PM7_Back_Donation_Energy_ev	-0.7595
PM7_Electrophilicity_ev	0.7994759710335747
OPENEYE_Name	4-[4-(trifluoromethyl)phenyl]-3~{H}-pyrazolo[5,4-b]indole-7-carboxylate
SMILES	c1cc2c(cc1C(=O)[O-])c3cn[nH]c3n2c4ccc(cc4)C(F)(F)F
Canonical_SMILES	OC(=O)c1ccc2c(c1)c1cn[nH]c1n2c1ccc(cc1)C(F)(F)F
InChI	1/C17H10F3N3O2/c18-17(19,20)10-2-4-11(5-3-10)23-14-6-1-9(16(24)25)7-12(14)13-8-21-22-15(13)23/h1-8H,(H,21,22)(H,24,25)/p-1/fC17H9F3N3O2/h22H/q-1
InChI_3D	1S/C17H10F3N3O2/c18-17(19,20)10-2-4-11(5-3-10)23-14-6-1-9(16(24)25)7-12(14)13-8-21-22-15(13)23/h1-8H,(H,21,22)(H,24,25)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,11,12,14,9,10,13,15,16,17,23,24,25,19,18,20,21,22/E:(2,3)(4,5)(18,19,20)(24,25)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNNOO-FFFHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s8s9;s1d7;s2d3;s4d9;s5d6;d10;s11;s12;s15;d8s18;s13s14s15;d16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;/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;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;4.648,.5197,0;
Duplicates	CHEMBL5199138_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199138_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199138_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199138_t1.sdf