CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199588_p7 (2542569)

Formula C₁₂H₁₄F₃N₄

MW 271.27

InChIKey XIACIKPTWMNVKD-IMYMHJQUNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

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 1.81

logP 2.829

PSA 57.32

MR 70.3878

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.64912

PM7_Total_Energy_ev -3796.32144

PM7_Electronic_Energy_ev -22711.78148

PM7_Dipole_Debye 25.75329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.941

PM7_LUMO_Energy_ev -4.461

PM7_COSMO_Area_square_ang 281.61

PM7_COSMO_Volue_cubic_ang 299.57

PM7_Electron_Affinity_ev 4.461

PM7_Ionization_Energy_ev 10.941

PM7_Energy_Gap_ev 6.48

PM7_Global_Hardness_ev 3.24

PM7_Global_Softness_ev 0.30864197530864196

PM7_Chemical_Potential_ev -7.701

PM7_Electronigativity_ev 7.701

PM7_Back_Donation_Energy_ev -0.81

PM7_Electrophilicity_ev 9.152068055555555

OPENEYE_Name ~{N}-(azetidin-1-ium-3-ylmethyl)-6-(trifluoromethyl)-1~{H}-indazol-4-amine

SMILES c1c(cc(c2c1[nH]nc2)NCC3C[NH2+]C3)C(F)(F)F

Canonical_SMILES FC(c1cc(NCC2C[NH2+]C2)c2c(c1)[nH]nc2)(F)F

InChI 1/C12H13F3N4/c13-12(14,15)8-1-10(17-5-7-3-16-4-7)9-6-18-19-11(9)2-8/h1-2,6-7,16-17H,3-5H2,(H,18,19)/p+1/fC12H14F3N4/h16,19H/q+1

InChI_3D 1S/C12H13F3N4/c13-12(14,15)8-1-10(17-5-7-3-16-4-7)9-6-18-19-11(9)2-8/h1-2,6-7,16-17H,3-5H2,(H,18,19)/p+1

AuxInfo 1/1/N:2,1,8,9,11,3,10,5,4,7,6,12,17,18,19,15,16,13,14/E:(3,4)(13,14,15)/F:m/E:m/rA:33nCCCCCCCCCCCCNNN+NFFFHHHHHHHHHHHHHH/rB:;;s3;d1s2;s1d4;d2s4;;;s8s9;s10;s5;d3;s6s13;s8s9;s7s11;s12;s12;s12;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s14;s15;s16;s15;/rC:.868,1.5137,0;;2.6938,-.3126,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;.868,-.4979,0;-2.3811,-3.371,0;-1.0154,-3.7378,0;-1.5149,-2.8716,0;.0011,-1.9974,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-1.8817,-4.2373,0;.8674,-1.4979,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,-.7881,0;-2.6309,-2.9379,0;-2.8143,-3.6208,0;-.7657,-4.1709,0;-.5823,-3.488,0;-1.7647,-2.4384,0;-.2486,-1.5643,0;.2509,-2.4306,0;2.8483,1.7923,0;-2.3148,-4.487,0;1.3003,-1.7481,0;-1.6319,-4.6704,0;

Duplicates CHEMBL5199588_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199588_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199588_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199588_p7.sdf

Formula	C₁₂H₁₄F₃N₄
MW	271.27
InChIKey	XIACIKPTWMNVKD-IMYMHJQUNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
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	1.81
logP	2.829
PSA	57.32
MR	70.3878
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.64912
PM7_Total_Energy_ev	-3796.32144
PM7_Electronic_Energy_ev	-22711.78148
PM7_Dipole_Debye	25.75329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.941
PM7_LUMO_Energy_ev	-4.461
PM7_COSMO_Area_square_ang	281.61
PM7_COSMO_Volue_cubic_ang	299.57
PM7_Electron_Affinity_ev	4.461
PM7_Ionization_Energy_ev	10.941
PM7_Energy_Gap_ev	6.48
PM7_Global_Hardness_ev	3.24
PM7_Global_Softness_ev	0.30864197530864196
PM7_Chemical_Potential_ev	-7.701
PM7_Electronigativity_ev	7.701
PM7_Back_Donation_Energy_ev	-0.81
PM7_Electrophilicity_ev	9.152068055555555
OPENEYE_Name	~{N}-(azetidin-1-ium-3-ylmethyl)-6-(trifluoromethyl)-1~{H}-indazol-4-amine
SMILES	c1c(cc(c2c1[nH]nc2)NCC3C[NH2+]C3)C(F)(F)F
Canonical_SMILES	FC(c1cc(NCC2C[NH2+]C2)c2c(c1)[nH]nc2)(F)F
InChI	1/C12H13F3N4/c13-12(14,15)8-1-10(17-5-7-3-16-4-7)9-6-18-19-11(9)2-8/h1-2,6-7,16-17H,3-5H2,(H,18,19)/p+1/fC12H14F3N4/h16,19H/q+1
InChI_3D	1S/C12H13F3N4/c13-12(14,15)8-1-10(17-5-7-3-16-4-7)9-6-18-19-11(9)2-8/h1-2,6-7,16-17H,3-5H2,(H,18,19)/p+1
AuxInfo	1/1/N:2,1,8,9,11,3,10,5,4,7,6,12,17,18,19,15,16,13,14/E:(3,4)(13,14,15)/F:m/E:m/rA:33nCCCCCCCCCCCCNNN+NFFFHHHHHHHHHHHHHH/rB:;;s3;d1s2;s1d4;d2s4;;;s8s9;s10;s5;d3;s6s13;s8s9;s7s11;s12;s12;s12;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s14;s15;s16;s15;/rC:.868,1.5137,0;;2.6938,-.3126,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;.868,-.4979,0;-2.3811,-3.371,0;-1.0154,-3.7378,0;-1.5149,-2.8716,0;.0011,-1.9974,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-1.8817,-4.2373,0;.8674,-1.4979,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,-.7881,0;-2.6309,-2.9379,0;-2.8143,-3.6208,0;-.7657,-4.1709,0;-.5823,-3.488,0;-1.7647,-2.4384,0;-.2486,-1.5643,0;.2509,-2.4306,0;2.8483,1.7923,0;-2.3148,-4.487,0;1.3003,-1.7481,0;-1.6319,-4.6704,0;
Duplicates	CHEMBL5199588_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199588_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199588_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199588_p7.sdf