CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199138_t0 (2542079)

Formula C₁₇H₁₀F₃N₃O₂

MW 345.28

InChIKey MWNRZGLVLDGKFO-GWZBNUJDNA-N

Entry_Date 2023-10-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.2238

PSA 70.91

MR 84.888

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.03459

PM7_Total_Energy_ev -4767.583

PM7_Electronic_Energy_ev -30571.11325

PM7_Dipole_Debye 5.65038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 323.12

PM7_COSMO_Volue_cubic_ang 356.75

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 3.283183337627206

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

SMILES c1cc2c(cc1C(=O)O)c3c[nH]nc3n2c4ccc(cc4)C(F)(F)F

Canonical_SMILES OC(=O)c1ccc2c(c1)c1c[nH]nc1n2c1ccc(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)/f/h21,24H

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:1,2,3,5,6,4,7,8,11,12,14,9,10,13,15,16,17,23,24,25,19,18,20,22,21/E:(2,3)(4,5)(18,19,20)/rA:35nCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;d8s9;s1d7;s2d3;s4d9;s5d6;s10;s11;s12;d15;s8s18;s13s14s15;d16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;/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;4.6411,2.1095,0;-2.1593,1.2612,0;

Duplicates CHEMBL5199138_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199138_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199138_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199138_t0.sdf

Formula	C₁₇H₁₀F₃N₃O₂
MW	345.28
InChIKey	MWNRZGLVLDGKFO-GWZBNUJDNA-N
Entry_Date	2023-10-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.2238
PSA	70.91
MR	84.888
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.03459
PM7_Total_Energy_ev	-4767.583
PM7_Electronic_Energy_ev	-30571.11325
PM7_Dipole_Debye	5.65038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	323.12
PM7_COSMO_Volue_cubic_ang	356.75
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	3.283183337627206
OPENEYE_Name	4-[4-(trifluoromethyl)phenyl]-2~{H}-pyrazolo[3,4-b]indole-7-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c3c[nH]nc3n2c4ccc(cc4)C(F)(F)F
Canonical_SMILES	OC(=O)c1ccc2c(c1)c1c[nH]nc1n2c1ccc(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)/f/h21,24H
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:1,2,3,5,6,4,7,8,11,12,14,9,10,13,15,16,17,23,24,25,19,18,20,22,21/E:(2,3)(4,5)(18,19,20)/rA:35nCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;d8s9;s1d7;s2d3;s4d9;s5d6;s10;s11;s12;d15;s8s18;s13s14s15;d16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;/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;4.6411,2.1095,0;-2.1593,1.2612,0;
Duplicates	CHEMBL5199138_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199138_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199138_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199138_t0.sdf