CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197521 (2540397)

Formula C₁₇H₁₄F₂N₆O₂

MW 372.34

InChIKey IKZJXIHAAUBRSY-QXYMKYIANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.9753

PSA 114.93

MR 93.0528

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.84009

PM7_Total_Energy_ev -4914.38903

PM7_Electronic_Energy_ev -35025.47777

PM7_Dipole_Debye 4.57114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 363.44

PM7_COSMO_Volue_cubic_ang 401.29

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.1650394492368945

OPENEYE_Name 4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-~{N}-methyl-benzamide

SMILES c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)C(=O)NC)N)F

Canonical_SMILES CNC(=O)c1ccc(cc1)Nc1nn(c(n1)N)C(=O)c1c(F)cccc1F

InChI 1/C17H14F2N6O2/c1-21-14(26)9-5-7-10(8-6-9)22-17-23-16(20)25(24-17)15(27)13-11(18)3-2-4-12(13)19/h2-8H,1H3,(H,21,26)(H3,20,22,23,24)/f/h21-22H,20H2

InChI_3D 1S/C17H14F2N6O2/c1-21-14(26)9-5-7-10(8-6-9)22-17-23-16(20)25(24-17)15(27)13-11(18)3-2-4-12(13)19/h2-8H,1H3,(H,21,26)(H3,20,22,23,24)

AuxInfo 1/1/N:17,1,6,7,2,3,4,5,8,10,11,12,9,16,15,14,13,26,27,21,23,22,18,19,20,25,24/E:(3,4)(5,6)(7,8)(11,12)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;;;s9;s8;;s13d14;d13;s14s15s19;s14;s10s13;s16s17;d15;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s21;s21;s22;s23;/rC:2.0935,4.0569,0;-1.2301,-2.7503,0;.354,-3.4579,0;-.8202,-1.8325,0;.764,-2.5401,0;1.2238,4.5505,0;2.098,3.0517,0;-.6409,-3.5584,0;.363,3.0439,0;.179,-1.7228,0;.3585,4.0491,0;1.2328,2.5401,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.0488,-4.4714,0;-2.4513,-5.4878,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.5868,-.8097,0;-2.0434,-4.5748,0;-1.369,3.0413,0;-.462,-5.2812,0;-.509,4.5465,0;1.2373,1.5401,0;2.525,4.3094,0;-1.7274,-2.8027,0;.6468,-3.8632,0;-1.1148,-1.4285,0;1.2615,-2.4899,0;1.2216,5.0505,0;2.5329,2.8049,0;-2.9078,-5.2839,0;-2.6552,-5.9443,0;-1.9947,-5.6917,0;-2.3633,1.7495,0;-2.6306,.9257,0;1.0841,-.7581,0;-2.3368,-4.1699,0;

Duplicates CHEMBL5197521

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197521.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197521.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197521.sdf

Formula	C₁₇H₁₄F₂N₆O₂
MW	372.34
InChIKey	IKZJXIHAAUBRSY-QXYMKYIANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.9753
PSA	114.93
MR	93.0528
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.84009
PM7_Total_Energy_ev	-4914.38903
PM7_Electronic_Energy_ev	-35025.47777
PM7_Dipole_Debye	4.57114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	363.44
PM7_COSMO_Volue_cubic_ang	401.29
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.1650394492368945
OPENEYE_Name	4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]-~{N}-methyl-benzamide
SMILES	c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)C(=O)NC)N)F
Canonical_SMILES	CNC(=O)c1ccc(cc1)Nc1nn(c(n1)N)C(=O)c1c(F)cccc1F
InChI	1/C17H14F2N6O2/c1-21-14(26)9-5-7-10(8-6-9)22-17-23-16(20)25(24-17)15(27)13-11(18)3-2-4-12(13)19/h2-8H,1H3,(H,21,26)(H3,20,22,23,24)/f/h21-22H,20H2
InChI_3D	1S/C17H14F2N6O2/c1-21-14(26)9-5-7-10(8-6-9)22-17-23-16(20)25(24-17)15(27)13-11(18)3-2-4-12(13)19/h2-8H,1H3,(H,21,26)(H3,20,22,23,24)
AuxInfo	1/1/N:17,1,6,7,2,3,4,5,8,10,11,12,9,16,15,14,13,26,27,21,23,22,18,19,20,25,24/E:(3,4)(5,6)(7,8)(11,12)(18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;;;s9;s8;;s13d14;d13;s14s15s19;s14;s10s13;s16s17;d15;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s21;s21;s22;s23;/rC:2.0935,4.0569,0;-1.2301,-2.7503,0;.354,-3.4579,0;-.8202,-1.8325,0;.764,-2.5401,0;1.2238,4.5505,0;2.098,3.0517,0;-.6409,-3.5584,0;.363,3.0439,0;.179,-1.7228,0;.3585,4.0491,0;1.2328,2.5401,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.0488,-4.4714,0;-2.4513,-5.4878,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.5868,-.8097,0;-2.0434,-4.5748,0;-1.369,3.0413,0;-.462,-5.2812,0;-.509,4.5465,0;1.2373,1.5401,0;2.525,4.3094,0;-1.7274,-2.8027,0;.6468,-3.8632,0;-1.1148,-1.4285,0;1.2615,-2.4899,0;1.2216,5.0505,0;2.5329,2.8049,0;-2.9078,-5.2839,0;-2.6552,-5.9443,0;-1.9947,-5.6917,0;-2.3633,1.7495,0;-2.6306,.9257,0;1.0841,-.7581,0;-2.3368,-4.1699,0;
Duplicates	CHEMBL5197521
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197521.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197521.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197521.sdf