CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8229_m1_s0 (3679)

Formula C₁₉H₂₀N₂O₃S

MW 356.44

InChIKey HYAFETHFCAUJAY-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.4884

PSA 93.59

MR 102.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.69316

PM7_Total_Energy_ev -4039.10701

PM7_Electronic_Energy_ev -29412.14817

PM7_Dipole_Debye 4.08962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 384.98

PM7_COSMO_Volue_cubic_ang 424.56

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -5.1325

PM7_Electronigativity_ev 5.1325

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.326500347266069

OPENEYE_Name (5~{R})-5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione

SMILES c1cc(ccc1CC2C(=O)NC(=O)S2)OCCc3ccc(cn3)CC

Canonical_SMILES CCc1ccc(nc1)CCOc1ccc(cc1)C[C@H]1SC(=O)NC1=O

InChI 1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t17-/m1/s1

AuxInfo 1/1/N:15,17,3,1,2,6,4,5,18,19,16,7,9,8,11,10,14,12,13,20,21,22,23,24,25/E:(4,5)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;;;s12;;s8s14;s9s15;s11;s18;s7d11;s12s13;d12;d13;s10s19;s13s14;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:-2.6099,5.5105,0;-4.3449,5.5054,0;;-2.6069,4.5053,0;-4.3419,4.5002,0;-.8675,.4975,0;.8675,1.5027,0;-3.4789,6.0054,0;.8675,.4975,0;-3.4729,3.995,0;-.8675,1.5027,0;-2.4923,8.6518,0;-2.8335,10.2373,0;-3.487,8.7554,0;1.2315,-.8691,0;-3.4818,7.0054,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6025,2.4976,0;0,2.0104,0;-2.0883,9.5681,0;-1.9904,7.7869,0;-2.7312,11.2321,0;-3.47,2.995,0;-3.7018,9.7323,0;-2.178,5.7624,0;-4.7783,5.7547,0;0,-.5,0;-2.1725,4.2578,0;-4.7749,4.2502,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.984,8.7007,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;-3.9818,7.0039,0;-2.9818,7.0069,0;2.1654,-.2544,0;1.9834,.4289,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-1.5995,9.6732,0;

Duplicates ChEBI8229_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8229_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8229_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8229_m1_s0.sdf

Formula	C₁₉H₂₀N₂O₃S
MW	356.44
InChIKey	HYAFETHFCAUJAY-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.4884
PSA	93.59
MR	102.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.69316
PM7_Total_Energy_ev	-4039.10701
PM7_Electronic_Energy_ev	-29412.14817
PM7_Dipole_Debye	4.08962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	384.98
PM7_COSMO_Volue_cubic_ang	424.56
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-5.1325
PM7_Electronigativity_ev	5.1325
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.326500347266069
OPENEYE_Name	(5~{R})-5-[[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione
SMILES	c1cc(ccc1CC2C(=O)NC(=O)S2)OCCc3ccc(cn3)CC
Canonical_SMILES	CCc1ccc(nc1)CCOc1ccc(cc1)C[C@H]1SC(=O)NC1=O
InChI	1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t17-/m1/s1
AuxInfo	1/1/N:15,17,3,1,2,6,4,5,18,19,16,7,9,8,11,10,14,12,13,20,21,22,23,24,25/E:(4,5)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;;;s12;;s8s14;s9s15;s11;s18;s7d11;s12s13;d12;d13;s10s19;s13s14;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:-2.6099,5.5105,0;-4.3449,5.5054,0;;-2.6069,4.5053,0;-4.3419,4.5002,0;-.8675,.4975,0;.8675,1.5027,0;-3.4789,6.0054,0;.8675,.4975,0;-3.4729,3.995,0;-.8675,1.5027,0;-2.4923,8.6518,0;-2.8335,10.2373,0;-3.487,8.7554,0;1.2315,-.8691,0;-3.4818,7.0054,0;1.7328,-.0038,0;-1.735,2.0001,0;-2.6025,2.4976,0;0,2.0104,0;-2.0883,9.5681,0;-1.9904,7.7869,0;-2.7312,11.2321,0;-3.47,2.995,0;-3.7018,9.7323,0;-2.178,5.7624,0;-4.7783,5.7547,0;0,-.5,0;-2.1725,4.2578,0;-4.7749,4.2502,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.984,8.7007,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;-3.9818,7.0039,0;-2.9818,7.0069,0;2.1654,-.2544,0;1.9834,.4289,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-1.5995,9.6732,0;
Duplicates	ChEBI8229_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8229_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8229_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8229_m1_s0.sdf