CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196011_t0 (2538768)

Formula C₂₀H₁₃F₃N₄O₄

MW 430.35

InChIKey RPXOFIDRDUYBIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.4327

PSA 98.19

MR 104.562

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.86661

PM7_Total_Energy_ev -5950.90135

PM7_Electronic_Energy_ev -41868.91387

PM7_Dipole_Debye 10.99182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev -1.366

PM7_COSMO_Area_square_ang 403.11

PM7_COSMO_Volue_cubic_ang 450.45

PM7_Electron_Affinity_ev 1.366

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -5.5375

PM7_Electronigativity_ev 5.5375

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 3.6754052798753447

OPENEYE_Name 2-nitro-7-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]imidazo[1,2-a]pyrazin-8-one

SMILES c1cc(cc(c1)OC(F)(F)F)c2ccc(cc2)Cn3ccn4cc(nc4c3=O)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cn2c(n1)c(=O)n(cc2)Cc1ccc(cc1)c1cccc(c1)OC(F)(F)F

InChI 1/C20H13F3N4O4/c21-20(22,23)31-16-3-1-2-15(10-16)14-6-4-13(5-7-14)11-26-9-8-25-12-17(27(29)30)24-18(25)19(26)28/h1-10,12H,11H2

InChI_3D 1S/C20H14F3N4O4/c21-20(22,23)31-16-3-1-2-15(10-16)14-6-4-13(5-7-14)11-26-9-8-25-12-17(27(29)30)24-18(25)19(26)28/h1-10,12H,11H2,(H,29,30)

AuxInfo 1/0/N:1,2,7,5,6,3,4,16,17,8,19,9,12,10,11,13,14,15,18,20,29,30,31,21,22,23,24,26,25,27,28/E:(4,5)(6,7)(21,22,23)(29,30)/CRV:27.5/rA:44nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOFFFHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s3d4;s2d8s10;s5d6;d7s8;d9;;;d16;s15;s12;;s14d15;s9s15s16;s17s18s19;s14;s24;d18;d24;s13s20;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;/rC:-5.1988,-5.0221,0;-4.3357,-4.5171,0;-3.4746,-2.0158,0;-2.605,-3.5172,0;-2.6048,-1.512,0;-1.7352,-3.0134,0;-6.0708,-4.522,0;-5.2076,-3.017,0;2.6938,.311,0;-3.4703,-3.0159,0;-4.3356,-3.5171,0;-1.7306,-2.0082,0;-6.0796,-3.5169,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;-.8653,-1.507,0;-8.4622,-3.1487,0;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;-7.5976,-2.6462,0;-7.9597,-4.0133,0;-8.9647,-2.2841,0;-9.3268,-3.6512,0;-5.1967,-5.5221,0;-3.9019,-4.7659,0;-3.9083,-1.7671,0;-2.605,-4.0172,0;-2.607,-1.012,0;-1.3025,-3.264,0;-6.5023,-4.7745,0;-5.2075,-2.517,0;2.8483,.7865,0;.868,1.0079,0;-.4337,.2487,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;

Duplicates CHEMBL5196011_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196011_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196011_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196011_t0.sdf

Formula	C₂₀H₁₃F₃N₄O₄
MW	430.35
InChIKey	RPXOFIDRDUYBIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.4327
PSA	98.19
MR	104.562
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.86661
PM7_Total_Energy_ev	-5950.90135
PM7_Electronic_Energy_ev	-41868.91387
PM7_Dipole_Debye	10.99182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	-1.366
PM7_COSMO_Area_square_ang	403.11
PM7_COSMO_Volue_cubic_ang	450.45
PM7_Electron_Affinity_ev	1.366
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-5.5375
PM7_Electronigativity_ev	5.5375
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	3.6754052798753447
OPENEYE_Name	2-nitro-7-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]imidazo[1,2-a]pyrazin-8-one
SMILES	c1cc(cc(c1)OC(F)(F)F)c2ccc(cc2)Cn3ccn4cc(nc4c3=O)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cn2c(n1)c(=O)n(cc2)Cc1ccc(cc1)c1cccc(c1)OC(F)(F)F
InChI	1/C20H13F3N4O4/c21-20(22,23)31-16-3-1-2-15(10-16)14-6-4-13(5-7-14)11-26-9-8-25-12-17(27(29)30)24-18(25)19(26)28/h1-10,12H,11H2
InChI_3D	1S/C20H14F3N4O4/c21-20(22,23)31-16-3-1-2-15(10-16)14-6-4-13(5-7-14)11-26-9-8-25-12-17(27(29)30)24-18(25)19(26)28/h1-10,12H,11H2,(H,29,30)
AuxInfo	1/0/N:1,2,7,5,6,3,4,16,17,8,19,9,12,10,11,13,14,15,18,20,29,30,31,21,22,23,24,26,25,27,28/E:(4,5)(6,7)(21,22,23)(29,30)/CRV:27.5/rA:44nCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOFFFHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s3d4;s2d8s10;s5d6;d7s8;d9;;;d16;s15;s12;;s14d15;s9s15s16;s17s18s19;s14;s24;d18;d24;s13s20;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;/rC:-5.1988,-5.0221,0;-4.3357,-4.5171,0;-3.4746,-2.0158,0;-2.605,-3.5172,0;-2.6048,-1.512,0;-1.7352,-3.0134,0;-6.0708,-4.522,0;-5.2076,-3.017,0;2.6938,.311,0;-3.4703,-3.0159,0;-4.3356,-3.5171,0;-1.7306,-2.0082,0;-6.0796,-3.5169,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;-.8653,-1.507,0;-8.4622,-3.1487,0;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;-7.5976,-2.6462,0;-7.9597,-4.0133,0;-8.9647,-2.2841,0;-9.3268,-3.6512,0;-5.1967,-5.5221,0;-3.9019,-4.7659,0;-3.9083,-1.7671,0;-2.605,-4.0172,0;-2.607,-1.012,0;-1.3025,-3.264,0;-6.5023,-4.7745,0;-5.2075,-2.517,0;2.8483,.7865,0;.868,1.0079,0;-.4337,.2487,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;
Duplicates	CHEMBL5196011_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196011_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196011_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196011_t0.sdf