CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188309 (2530279)

Formula C₁₈H₁₂F₃N₃O₂

MW 359.31

InChIKey ZCDFALNDWJYFMZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

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 0

XLogP3 0

XLogP 4

logP 4.2342

PSA 60.05

MR 89.7893

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.48517

PM7_Total_Energy_ev -4916.98714

PM7_Electronic_Energy_ev -32655.69628

PM7_Dipole_Debye 5.02703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 343.57

PM7_COSMO_Volue_cubic_ang 378.59

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 3.2807754452926208

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

SMILES c1cc2c(cc1C(=O)O)c3c(n2c4ccc(cc4)C(F)(F)F)cn(n3)C

Canonical_SMILES Cn1cc2c(n1)c1c(n2c2ccc(cc2)C(F)(F)F)ccc(c1)C(=O)O

InChI 1/C18H12F3N3O2/c1-23-9-15-16(22-23)13-8-10(17(25)26)2-7-14(13)24(15)12-5-3-11(4-6-12)18(19,20)21/h2-9H,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C18H12F3N3O2/c1-23-9-15-16(22-23)13-8-10(17(25)26)2-7-14(13)24(15)12-5-3-11(4-6-12)18(19,20)21/h2-9H,1H3,(H,25,26)

AuxInfo 1/1/N:17,1,2,3,5,6,4,7,8,10,11,15,9,13,14,12,16,18,24,25,26,19,20,21,22,23/E:(3,4)(5,6)(19,20,21)(25,26)/F:17,1,2,3,5,6,4,7,8,10,11,15,9,13,14,12,16,18,24,25,26,19,20,21,23,22/E:(3,4)(5,6)(19,20,21)/rA:38nCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s1d7;s2d3;s9;s4d9;d8s12;s5d6;s10;;s11;d12;s8s17s19;s13s14s15;d16;s16;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;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;4.2422,.8118,0;1.7426,.9967,0;.0051,1.0055,0;3.6253,-3.183,0;2.6984,1.3061,0;1.7415,-.0079,0;3.2908,.4981,0;3.0051,-1.2706,0;-.8596,1.5078,0;5.0443,2.4051,0;3.9337,-4.1343,0;3.2838,2.1191,0;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;4.648,.5197,0;5.34,2.0019,0;5.4476,2.7008,0;4.7487,2.8083,0;-2.1593,1.2612,0;

Duplicates CHEMBL5188309

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188309.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188309.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188309.sdf

Formula	C₁₈H₁₂F₃N₃O₂
MW	359.31
InChIKey	ZCDFALNDWJYFMZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
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	0
XLogP3	0
XLogP	4
logP	4.2342
PSA	60.05
MR	89.7893
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.48517
PM7_Total_Energy_ev	-4916.98714
PM7_Electronic_Energy_ev	-32655.69628
PM7_Dipole_Debye	5.02703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	343.57
PM7_COSMO_Volue_cubic_ang	378.59
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	3.2807754452926208
OPENEYE_Name	2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c3c(n2c4ccc(cc4)C(F)(F)F)cn(n3)C
Canonical_SMILES	Cn1cc2c(n1)c1c(n2c2ccc(cc2)C(F)(F)F)ccc(c1)C(=O)O
InChI	1/C18H12F3N3O2/c1-23-9-15-16(22-23)13-8-10(17(25)26)2-7-14(13)24(15)12-5-3-11(4-6-12)18(19,20)21/h2-9H,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C18H12F3N3O2/c1-23-9-15-16(22-23)13-8-10(17(25)26)2-7-14(13)24(15)12-5-3-11(4-6-12)18(19,20)21/h2-9H,1H3,(H,25,26)
AuxInfo	1/1/N:17,1,2,3,5,6,4,7,8,10,11,15,9,13,14,12,16,18,24,25,26,19,20,21,22,23/E:(3,4)(5,6)(19,20,21)(25,26)/F:17,1,2,3,5,6,4,7,8,10,11,15,9,13,14,12,16,18,24,25,26,19,20,21,23,22/E:(3,4)(5,6)(19,20,21)/rA:38nCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s1d7;s2d3;s9;s4d9;d8s12;s5d6;s10;;s11;d12;s8s17s19;s13s14s15;d16;s16;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;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;4.2422,.8118,0;1.7426,.9967,0;.0051,1.0055,0;3.6253,-3.183,0;2.6984,1.3061,0;1.7415,-.0079,0;3.2908,.4981,0;3.0051,-1.2706,0;-.8596,1.5078,0;5.0443,2.4051,0;3.9337,-4.1343,0;3.2838,2.1191,0;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;4.648,.5197,0;5.34,2.0019,0;5.4476,2.7008,0;4.7487,2.8083,0;-2.1593,1.2612,0;
Duplicates	CHEMBL5188309
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188309.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188309.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188309.sdf