CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177855_s0_p0 (94099)

Formula C₁₃H₁₆N₂O₃S

MW 280.34

InChIKey BPSKNLFJDYBECE-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.8986

PSA 92.73

MR 77.7194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.74251

PM7_Total_Energy_ev -3247.88017

PM7_Electronic_Energy_ev -20415.1395

PM7_Dipole_Debye 4.22173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 307.81

PM7_COSMO_Volue_cubic_ang 326.37

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 3.388363440120135

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

SMILES c1cc(ccc1CC2C(=O)NC(=O)S2)OCCNC

Canonical_SMILES CNCCOc1ccc(cc1)C[C@H]1SC(=O)NC1=O

InChI 1/C13H16N2O3S/c1-14-6-7-18-10-4-2-9(3-5-10)8-11-12(16)15-13(17)19-11/h2-5,11,14H,6-8H2,1H3,(H,15,16,17)/f/h15H

InChI_3D 1S/C13H16N2O3S/c1-14-6-7-18-10-4-2-9(3-5-10)8-11-12(16)15-13(17)19-11/h2-5,11,14H,6-8H2,1H3,(H,15,16,17)/t11-/m1/s1

AuxInfo 1/1/N:10,1,2,3,4,12,13,11,5,6,9,7,8,15,14,16,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:35cCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;s5s9;;s12;s7s8;s10s12;d7;d8;s6s13;s8s9;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-2.9411,.7302,0;-2.2364,-.8552,0;-3.8596,.322,0;-3.1549,-1.2635,0;-2.1341,.1396,0;-3.9712,-.677,0;;1.3131,.9519,0;-.3065,.9519,0;-7.2058,1.6762,0;-1.2203,.5457,0;-6.5023,.0934,0;-5.6937,-.4948,0;1.0014,0,0;-7.311,.6817,0;-.5889,-.8082,0;2.2646,1.2597,0;-4.885,-1.0831,0;.5007,1.5426,0;-2.8878,1.2274,0;-1.8316,-1.1488,0;-4.2631,.6173,0;-3.206,-1.7609,0;-.5571,1.3846,0;-7.703,1.7288,0;-6.7086,1.6236,0;-7.1532,2.1734,0;-1.4234,1.0026,0;-1.0172,.0888,0;-6.7964,-.3109,0;-6.2082,.4978,0;-5.9878,-.8992,0;-5.3995,-.0905,0;1.2948,-.4048,0;-7.7679,.4787,0;

Duplicates ChEBI177855_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177855_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177855_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177855_s0_p0.sdf

Formula	C₁₃H₁₆N₂O₃S
MW	280.34
InChIKey	BPSKNLFJDYBECE-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.8986
PSA	92.73
MR	77.7194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.74251
PM7_Total_Energy_ev	-3247.88017
PM7_Electronic_Energy_ev	-20415.1395
PM7_Dipole_Debye	4.22173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	307.81
PM7_COSMO_Volue_cubic_ang	326.37
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	3.388363440120135
OPENEYE_Name	(5~{R})-5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]thiazolidine-2,4-dione
SMILES	c1cc(ccc1CC2C(=O)NC(=O)S2)OCCNC
Canonical_SMILES	CNCCOc1ccc(cc1)C[C@H]1SC(=O)NC1=O
InChI	1/C13H16N2O3S/c1-14-6-7-18-10-4-2-9(3-5-10)8-11-12(16)15-13(17)19-11/h2-5,11,14H,6-8H2,1H3,(H,15,16,17)/f/h15H
InChI_3D	1S/C13H16N2O3S/c1-14-6-7-18-10-4-2-9(3-5-10)8-11-12(16)15-13(17)19-11/h2-5,11,14H,6-8H2,1H3,(H,15,16,17)/t11-/m1/s1
AuxInfo	1/1/N:10,1,2,3,4,12,13,11,5,6,9,7,8,15,14,16,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:35cCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;s5s9;;s12;s7s8;s10s12;d7;d8;s6s13;s8s9;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-2.9411,.7302,0;-2.2364,-.8552,0;-3.8596,.322,0;-3.1549,-1.2635,0;-2.1341,.1396,0;-3.9712,-.677,0;;1.3131,.9519,0;-.3065,.9519,0;-7.2058,1.6762,0;-1.2203,.5457,0;-6.5023,.0934,0;-5.6937,-.4948,0;1.0014,0,0;-7.311,.6817,0;-.5889,-.8082,0;2.2646,1.2597,0;-4.885,-1.0831,0;.5007,1.5426,0;-2.8878,1.2274,0;-1.8316,-1.1488,0;-4.2631,.6173,0;-3.206,-1.7609,0;-.5571,1.3846,0;-7.703,1.7288,0;-6.7086,1.6236,0;-7.1532,2.1734,0;-1.4234,1.0026,0;-1.0172,.0888,0;-6.7964,-.3109,0;-6.2082,.4978,0;-5.9878,-.8992,0;-5.3995,-.0905,0;1.2948,-.4048,0;-7.7679,.4787,0;
Duplicates	ChEBI177855_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177855_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177855_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177855_s0_p0.sdf