CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183377 (98189)

Formula C₁₈H₁₄N₂O₄S

MW 354.38

InChIKey YQTFOAMBMLYKSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.88368

PSA 113.59

MR 92.165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.10381

PM7_Total_Energy_ev -4127.73869

PM7_Electronic_Energy_ev -29346.78292

PM7_Dipole_Debye 6.40915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -1.557

PM7_COSMO_Area_square_ang 368.55

PM7_COSMO_Volue_cubic_ang 400.37

PM7_Electron_Affinity_ev 1.557

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -5.424

PM7_Electronigativity_ev 5.424

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 3.803953452288596

OPENEYE_Name ethyl 2-[[3-cyano-4-(2-furyl)-6-(2-thienyl)-2-pyridyl]oxy]acetate

SMILES C(#N)c1c(cc(nc1OCC(=O)OCC)c2cccs2)c3ccco3

Canonical_SMILES CCOC(=O)COc1nc(cc(c1C#N)c1ccco1)c1cccs1

InChI 1/C18H14N2O4S/c1-2-22-17(21)11-24-18-13(10-19)12(15-5-3-7-23-15)9-14(20-18)16-6-4-8-25-16/h3-9H,2,11H2,1H3

InChI_3D 1S/C18H14N2O4S/c1-2-22-17(21)11-24-18-13(10-19)12(15-5-3-7-23-15)9-14(20-18)16-6-4-8-25-16/h3-9H,2,11H2,1H3

AuxInfo 1/0/N:16,18,2,3,4,5,7,8,6,1,17,10,9,11,12,13,15,14,19,20,21,24,22,23,25/rA:39nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;;s2;s3;;d2;d3;s1;d6s9;s6;d4s10;d5s11;d9;;;s15;s16;t1;d11s14;d15;s7s12;s14s17;s15s18;s8s13;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;/rC:1.7328,-.0038,0;.5015,-2.5424,0;-3.3226,2.3323,0;.8097,-1.5895,0;-2.6492,1.591,0;-.8675,.4975,0;-.4984,-2.5412,0;-2.8241,3.1992,0;.8675,.4975,0;;-.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;.8675,1.5027,0;3.4641,.995,0;6.0607,.4874,0;2.5995,1.4976,0;5.1961,.9899,0;2.5981,-.505,0;0,2.0104,0;3.4611,-.005,0;-.8121,-1.5913,0;1.735,2.0001,0;4.3316,1.4925,0;-1.844,2.9988,0;.7955,-2.9469,0;-3.8197,2.2786,0;1.2852,-1.4349,0;-2.7516,1.1016,0;-1.3001,.2469,0;-.7915,-2.9463,0;-3.0296,3.655,0;6.312,.9196,0;5.8094,.0551,0;6.493,.2361,0;2.8508,1.9299,0;2.3483,1.0653,0;4.9449,.5577,0;5.4474,1.4222,0;

Duplicates ChEBI183377

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183377.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183377.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183377.sdf

Formula	C₁₈H₁₄N₂O₄S
MW	354.38
InChIKey	YQTFOAMBMLYKSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.88368
PSA	113.59
MR	92.165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.10381
PM7_Total_Energy_ev	-4127.73869
PM7_Electronic_Energy_ev	-29346.78292
PM7_Dipole_Debye	6.40915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-1.557
PM7_COSMO_Area_square_ang	368.55
PM7_COSMO_Volue_cubic_ang	400.37
PM7_Electron_Affinity_ev	1.557
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-5.424
PM7_Electronigativity_ev	5.424
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	3.803953452288596
OPENEYE_Name	ethyl 2-[[3-cyano-4-(2-furyl)-6-(2-thienyl)-2-pyridyl]oxy]acetate
SMILES	C(#N)c1c(cc(nc1OCC(=O)OCC)c2cccs2)c3ccco3
Canonical_SMILES	CCOC(=O)COc1nc(cc(c1C#N)c1ccco1)c1cccs1
InChI	1/C18H14N2O4S/c1-2-22-17(21)11-24-18-13(10-19)12(15-5-3-7-23-15)9-14(20-18)16-6-4-8-25-16/h3-9H,2,11H2,1H3
InChI_3D	1S/C18H14N2O4S/c1-2-22-17(21)11-24-18-13(10-19)12(15-5-3-7-23-15)9-14(20-18)16-6-4-8-25-16/h3-9H,2,11H2,1H3
AuxInfo	1/0/N:16,18,2,3,4,5,7,8,6,1,17,10,9,11,12,13,15,14,19,20,21,24,22,23,25/rA:39nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;;s2;s3;;d2;d3;s1;d6s9;s6;d4s10;d5s11;d9;;;s15;s16;t1;d11s14;d15;s7s12;s14s17;s15s18;s8s13;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;/rC:1.7328,-.0038,0;.5015,-2.5424,0;-3.3226,2.3323,0;.8097,-1.5895,0;-2.6492,1.591,0;-.8675,.4975,0;-.4984,-2.5412,0;-2.8241,3.1992,0;.8675,.4975,0;;-.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;.8675,1.5027,0;3.4641,.995,0;6.0607,.4874,0;2.5995,1.4976,0;5.1961,.9899,0;2.5981,-.505,0;0,2.0104,0;3.4611,-.005,0;-.8121,-1.5913,0;1.735,2.0001,0;4.3316,1.4925,0;-1.844,2.9988,0;.7955,-2.9469,0;-3.8197,2.2786,0;1.2852,-1.4349,0;-2.7516,1.1016,0;-1.3001,.2469,0;-.7915,-2.9463,0;-3.0296,3.655,0;6.312,.9196,0;5.8094,.0551,0;6.493,.2361,0;2.8508,1.9299,0;2.3483,1.0653,0;4.9449,.5577,0;5.4474,1.4222,0;
Duplicates	ChEBI183377
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183377.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183377.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183377.sdf