CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198173_t0 (2541087)

Formula C₁₉H₁₂F₃N₅O₄

MW 431.33

InChIKey ZIFZIVXYCRDNCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.8277

PSA 111.08

MR 102.357

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.57277

PM7_Total_Energy_ev -6000.52905

PM7_Electronic_Energy_ev -42029.61505

PM7_Dipole_Debye 9.29295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.777

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 399.5

PM7_COSMO_Volue_cubic_ang 444.45

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 9.777

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -5.6095

PM7_Electronigativity_ev 5.6095

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 3.7752237852429515

OPENEYE_Name 2-nitro-7-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridyl]methyl]imidazo[1,2-a]pyrazin-8-one

SMILES c1cc(cc(c1)OC(F)(F)F)c2ccc(cn2)Cn3ccn4cc(nc4c3=O)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cn2c(n1)c(=O)n(cc2)Cc1ccc(nc1)c1cccc(c1)OC(F)(F)F

InChI 1/C19H12F3N5O4/c20-19(21,22)31-14-3-1-2-13(8-14)15-5-4-12(9-23-15)10-26-7-6-25-11-16(27(29)30)24-17(25)18(26)28/h1-9,11H,10H2

InChI_3D 1S/C19H13F3N5O4/c20-19(21,22)31-14-3-1-2-13(8-14)15-5-4-12(9-23-15)10-26-7-6-25-11-16(27(29)30)24-17(25)18(26)28/h1-9,11H,10H2,(H,29,30)

AuxInfo 1/0/N:1,2,4,3,5,15,16,6,7,18,8,10,9,11,12,13,14,17,19,29,30,31,20,21,22,23,24,26,25,27,28/E:(20,21,22)(29,30)/CRV:27.5/rA:43nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFFHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d7;d4s6;s5s9;d8;;;d15;s14;s10;;s7d12;s13d14;s8s14s15;s16s17s18;s13;s24;d17;d24;s11s19;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;/rC:-5.1855,-5.027,0;-4.3246,-4.5182,0;-1.7307,-3.0083,0;-6.0597,-4.5307,0;-2.5939,-3.5133,0;-5.2031,-3.0219,0;-2.6026,-1.5081,0;2.6938,.311,0;-4.3289,-3.5182,0;-1.7306,-2.0082,0;-6.0729,-3.5256,0;-3.4658,-3.0131,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;-.8653,-1.507,0;-8.4571,-3.1679,0;-3.4746,-2.008,0;2.6938,-1.3184,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;4.7857,.3625,0;.8674,-2.5037,0;4.7859,-1.3695,0;-7.5947,-2.6617,0;-7.9508,-4.0303,0;-8.9634,-2.3055,0;-9.3195,-3.6742,0;-5.1811,-5.5269,0;-3.8898,-4.765,0;-1.297,-3.257,0;-6.4901,-4.7851,0;-2.5917,-4.0132,0;-5.2052,-2.5219,0;-2.6026,-1.0081,0;2.8483,.7865,0;.868,1.0079,0;-.4337,.2487,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;

Duplicates CHEMBL5198173_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198173_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198173_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198173_t0.sdf

Formula	C₁₉H₁₂F₃N₅O₄
MW	431.33
InChIKey	ZIFZIVXYCRDNCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.8277
PSA	111.08
MR	102.357
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.57277
PM7_Total_Energy_ev	-6000.52905
PM7_Electronic_Energy_ev	-42029.61505
PM7_Dipole_Debye	9.29295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.777
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	399.5
PM7_COSMO_Volue_cubic_ang	444.45
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	9.777
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-5.6095
PM7_Electronigativity_ev	5.6095
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	3.7752237852429515
OPENEYE_Name	2-nitro-7-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridyl]methyl]imidazo[1,2-a]pyrazin-8-one
SMILES	c1cc(cc(c1)OC(F)(F)F)c2ccc(cn2)Cn3ccn4cc(nc4c3=O)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cn2c(n1)c(=O)n(cc2)Cc1ccc(nc1)c1cccc(c1)OC(F)(F)F
InChI	1/C19H12F3N5O4/c20-19(21,22)31-14-3-1-2-13(8-14)15-5-4-12(9-23-15)10-26-7-6-25-11-16(27(29)30)24-17(25)18(26)28/h1-9,11H,10H2
InChI_3D	1S/C19H13F3N5O4/c20-19(21,22)31-14-3-1-2-13(8-14)15-5-4-12(9-23-15)10-26-7-6-25-11-16(27(29)30)24-17(25)18(26)28/h1-9,11H,10H2,(H,29,30)
AuxInfo	1/0/N:1,2,4,3,5,15,16,6,7,18,8,10,9,11,12,13,14,17,19,29,30,31,20,21,22,23,24,26,25,27,28/E:(20,21,22)(29,30)/CRV:27.5/rA:43nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFFHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d7;d4s6;s5s9;d8;;;d15;s14;s10;;s7d12;s13d14;s8s14s15;s16s17s18;s13;s24;d17;d24;s11s19;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;/rC:-5.1855,-5.027,0;-4.3246,-4.5182,0;-1.7307,-3.0083,0;-6.0597,-4.5307,0;-2.5939,-3.5133,0;-5.2031,-3.0219,0;-2.6026,-1.5081,0;2.6938,.311,0;-4.3289,-3.5182,0;-1.7306,-2.0082,0;-6.0729,-3.5256,0;-3.4658,-3.0131,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;-.8653,-1.507,0;-8.4571,-3.1679,0;-3.4746,-2.008,0;2.6938,-1.3184,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;4.7857,.3625,0;.8674,-2.5037,0;4.7859,-1.3695,0;-7.5947,-2.6617,0;-7.9508,-4.0303,0;-8.9634,-2.3055,0;-9.3195,-3.6742,0;-5.1811,-5.5269,0;-3.8898,-4.765,0;-1.297,-3.257,0;-6.4901,-4.7851,0;-2.5917,-4.0132,0;-5.2052,-2.5219,0;-2.6026,-1.0081,0;2.8483,.7865,0;.868,1.0079,0;-.4337,.2487,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;
Duplicates	CHEMBL5198173_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198173_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198173_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198173_t0.sdf