CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198425 (2541349)

Formula C₁₅H₁₃F₃N₄

MW 306.29

InChIKey PBTNIQXFONVAPB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.4302

PSA 66.73

MR 79.2928

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.93924

PM7_Total_Energy_ev -4159.20219

PM7_Electronic_Energy_ev -25939.17061

PM7_Dipole_Debye 5.40564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 313.52

PM7_COSMO_Volue_cubic_ang 336.52

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 2.61474316495248

OPENEYE_Name ~{N}-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1~{H}-indazol-4-amine

SMILES c1cc(cc(c1)N)CNc2cc(cc3c2cn[nH]3)C(F)(F)F

Canonical_SMILES Nc1cccc(c1)CNc1cc(cc2c1cn[nH]2)C(F)(F)F

InChI 1/C15H13F3N4/c16-15(17,18)10-5-13(12-8-21-22-14(12)6-10)20-7-9-2-1-3-11(19)4-9/h1-6,8,20H,7,19H2,(H,21,22)/f/h22H

InChI_3D 1S/C15H13F3N4/c16-15(17,18)10-5-13(12-8-21-22-14(12)6-10)20-7-9-2-1-3-11(19)4-9/h1-6,8,20H,7,19H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,5,6,4,14,7,9,10,12,8,13,11,15,20,21,22,18,19,16,17/E:(16,17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNFFFHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s2d5;d4s6;s4d8;d3s5;d6s8;s9;s10;d7;s11s16;s12;s13s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s17;s18;s18;s19;/rC:-2.6002,-2.4934,0;-1.7317,-1.9977,0;-2.6022,-3.4986,0;.868,1.5137,0;-.8672,-3.5021,0;;2.6938,-.3126,0;1.736,-.0013,0;-.8652,-2.4969,0;0,1.0058,0;1.736,1.0058,0;-1.7357,-4.0081,0;.868,-.4979,0;.0011,-1.9974,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7377,-5.0081,0;.8674,-1.4979,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-3.0323,-2.2419,0;-1.7307,-1.4977,0;-3.0364,-3.7465,0;.868,2.0137,0;-.434,-3.7517,0;-.4327,-.2506,0;2.8483,-.7881,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;-2.1713,-5.2572,0;-1.3052,-5.2589,0;1.3003,-1.7481,0;

Duplicates CHEMBL5198425

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198425.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198425.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198425.sdf

Formula	C₁₅H₁₃F₃N₄
MW	306.29
InChIKey	PBTNIQXFONVAPB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.4302
PSA	66.73
MR	79.2928
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.93924
PM7_Total_Energy_ev	-4159.20219
PM7_Electronic_Energy_ev	-25939.17061
PM7_Dipole_Debye	5.40564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	313.52
PM7_COSMO_Volue_cubic_ang	336.52
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	2.61474316495248
OPENEYE_Name	~{N}-[(3-aminophenyl)methyl]-6-(trifluoromethyl)-1~{H}-indazol-4-amine
SMILES	c1cc(cc(c1)N)CNc2cc(cc3c2cn[nH]3)C(F)(F)F
Canonical_SMILES	Nc1cccc(c1)CNc1cc(cc2c1cn[nH]2)C(F)(F)F
InChI	1/C15H13F3N4/c16-15(17,18)10-5-13(12-8-21-22-14(12)6-10)20-7-9-2-1-3-11(19)4-9/h1-6,8,20H,7,19H2,(H,21,22)/f/h22H
InChI_3D	1S/C15H13F3N4/c16-15(17,18)10-5-13(12-8-21-22-14(12)6-10)20-7-9-2-1-3-11(19)4-9/h1-6,8,20H,7,19H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,5,6,4,14,7,9,10,12,8,13,11,15,20,21,22,18,19,16,17/E:(16,17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNFFFHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s2d5;d4s6;s4d8;d3s5;d6s8;s9;s10;d7;s11s16;s12;s13s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s17;s18;s18;s19;/rC:-2.6002,-2.4934,0;-1.7317,-1.9977,0;-2.6022,-3.4986,0;.868,1.5137,0;-.8672,-3.5021,0;;2.6938,-.3126,0;1.736,-.0013,0;-.8652,-2.4969,0;0,1.0058,0;1.736,1.0058,0;-1.7357,-4.0081,0;.868,-.4979,0;.0011,-1.9974,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7377,-5.0081,0;.8674,-1.4979,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-3.0323,-2.2419,0;-1.7307,-1.4977,0;-3.0364,-3.7465,0;.868,2.0137,0;-.434,-3.7517,0;-.4327,-.2506,0;2.8483,-.7881,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;-2.1713,-5.2572,0;-1.3052,-5.2589,0;1.3003,-1.7481,0;
Duplicates	CHEMBL5198425
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198425.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198425.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198425.sdf