CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191147 (2533438)

Formula C₁₇H₁₂F₃N₃S

MW 347.36

InChIKey MAZDHTQQFZZMRB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 5.4815

PSA 68.95

MR 90.2714

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.93301

PM7_Total_Energy_ev -4381.52643

PM7_Electronic_Energy_ev -28737.98177

PM7_Dipole_Debye 3.79402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.349

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 336.04

PM7_COSMO_Volue_cubic_ang 370.82

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 8.349

PM7_Energy_Gap_ev 7.295

PM7_Global_Hardness_ev 3.6475

PM7_Global_Softness_ev 0.27416038382453733

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -0.911875

PM7_Electrophilicity_ev 3.0300345784784097

OPENEYE_Name ~{N}-(benzothiophen-4-ylmethyl)-6-(trifluoromethyl)-1~{H}-indazol-4-amine

SMILES c1cc(c2ccsc2c1)CNc3cc(cc4c3cn[nH]4)C(F)(F)F

Canonical_SMILES FC(c1cc(NCc2cccc3c2ccs3)c2c(c1)[nH]nc2)(F)F

InChI 1/C17H12F3N3S/c18-17(19,20)11-6-14(13-9-22-23-15(13)7-11)21-8-10-2-1-3-16-12(10)4-5-24-16/h1-7,9,21H,8H2,(H,22,23)/f/h23H

InChI_3D 1S/C17H12F3N3S/c18-17(19,20)11-6-14(13-9-22-23-15(13)7-11)21-8-10-2-1-3-16-12(10)4-5-24-16/h1-7,9,21H,8H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,8,6,5,16,7,11,12,9,10,14,13,15,17,21,22,23,20,18,19,24/E:(18,19,20)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNFFFSHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s4;s7;s2d9;d5s6;s5d10;d6s10;d3s9;s11;s12;d7;s13s18;s14s16;s17;s17;s17;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s20;/rC:-2.6013,-2.4951,0;-1.7297,-1.9932,0;-2.6084,-3.5008,0;-.1146,-4.1716,0;.868,1.5137,0;;2.6938,-.3126,0;-.5252,-5.0912,0;-.8623,-3.4969,0;1.736,-.0013,0;-.8652,-2.4969,0;0,1.0058,0;1.736,1.0058,0;.868,-.4979,0;-1.735,-3.9995,0;.0011,-1.9974,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-1.5266,-4.9847,0;-3.0333,-2.2434,0;-1.7285,-1.4932,0;-3.0416,-3.7504,0;.3746,-4.0681,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,-.7881,0;-.2757,-5.5245,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;1.3003,-1.7481,0;

Duplicates CHEMBL5191147

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191147.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191147.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191147.sdf

Formula	C₁₇H₁₂F₃N₃S
MW	347.36
InChIKey	MAZDHTQQFZZMRB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	5.4815
PSA	68.95
MR	90.2714
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.93301
PM7_Total_Energy_ev	-4381.52643
PM7_Electronic_Energy_ev	-28737.98177
PM7_Dipole_Debye	3.79402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.349
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	336.04
PM7_COSMO_Volue_cubic_ang	370.82
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	8.349
PM7_Energy_Gap_ev	7.295
PM7_Global_Hardness_ev	3.6475
PM7_Global_Softness_ev	0.27416038382453733
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-0.911875
PM7_Electrophilicity_ev	3.0300345784784097
OPENEYE_Name	~{N}-(benzothiophen-4-ylmethyl)-6-(trifluoromethyl)-1~{H}-indazol-4-amine
SMILES	c1cc(c2ccsc2c1)CNc3cc(cc4c3cn[nH]4)C(F)(F)F
Canonical_SMILES	FC(c1cc(NCc2cccc3c2ccs3)c2c(c1)[nH]nc2)(F)F
InChI	1/C17H12F3N3S/c18-17(19,20)11-6-14(13-9-22-23-15(13)7-11)21-8-10-2-1-3-16-12(10)4-5-24-16/h1-7,9,21H,8H2,(H,22,23)/f/h23H
InChI_3D	1S/C17H12F3N3S/c18-17(19,20)11-6-14(13-9-22-23-15(13)7-11)21-8-10-2-1-3-16-12(10)4-5-24-16/h1-7,9,21H,8H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,8,6,5,16,7,11,12,9,10,14,13,15,17,21,22,23,20,18,19,24/E:(18,19,20)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNFFFSHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s4;s7;s2d9;d5s6;s5d10;d6s10;d3s9;s11;s12;d7;s13s18;s14s16;s17;s17;s17;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s20;/rC:-2.6013,-2.4951,0;-1.7297,-1.9932,0;-2.6084,-3.5008,0;-.1146,-4.1716,0;.868,1.5137,0;;2.6938,-.3126,0;-.5252,-5.0912,0;-.8623,-3.4969,0;1.736,-.0013,0;-.8652,-2.4969,0;0,1.0058,0;1.736,1.0058,0;.868,-.4979,0;-1.735,-3.9995,0;.0011,-1.9974,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-1.5266,-4.9847,0;-3.0333,-2.2434,0;-1.7285,-1.4932,0;-3.0416,-3.7504,0;.3746,-4.0681,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,-.7881,0;-.2757,-5.5245,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;1.3003,-1.7481,0;
Duplicates	CHEMBL5191147
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191147.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191147.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191147.sdf