CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11721_s0 (9425)

Formula C₁₉H₁₈N₂O₄S

MW 370.42

InChIKey IRNJSRAGRIZIHD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.1286

PSA 110.66

MR 102.587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.86776

PM7_Total_Energy_ev -4306.93737

PM7_Electronic_Energy_ev -30409.565

PM7_Dipole_Debye 6.32799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 389.19

PM7_COSMO_Volue_cubic_ang 426.8

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -5.172

PM7_Electronigativity_ev 5.172

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 3.363881287726358

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

SMILES c1cc(ccc1CC2C(=O)NC(=O)S2)OCC(=O)c3ccc(cn3)CC

Canonical_SMILES CCc1ccc(nc1)C(=O)COc1ccc(cc1)C[C@H]1SC(=O)NC1=O

InChI 1/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)/f/h21H

InChI_3D 1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)/t17-/m1/s1

AuxInfo 1/1/N:16,18,1,2,3,4,5,6,17,7,19,9,8,10,11,14,15,12,13,20,21,24,22,23,25,26/E:(3,4)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;;;s11;s12;;s8s15;s9s16;s14;s7d11;s12s13;d12;d13;d14;s10s19;s13s15;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:-5.2125,2.9976,0;-6.0756,1.4925,0;;-4.3405,2.4976,0;-5.2035,.9925,0;-.8675,.4975,0;.8675,1.5027,0;-6.0756,2.4925,0;.8675,.4975,0;-4.3316,1.4925,0;-.8675,1.5027,0;-7.8742,4.6701,0;-9.4179,5.1674,0;-1.735,2.0001,0;-8.4612,3.8605,0;1.2315,-.8691,0;-6.9431,2.99,0;1.7328,-.0038,0;-2.5995,1.4976,0;0,2.0104,0;-8.4657,5.4781,0;-6.8742,4.6723,0;-10.2282,5.7533,0;-1.7379,3.0001,0;-3.4641,.995,0;-9.4147,4.1629,0;-5.2147,3.4976,0;-6.5082,1.2419,0;0,-.5,0;-3.909,2.7501,0;-5.2035,.4925,0;-1.3001,.2469,0;1.3012,1.7514,0;-8.6623,3.4027,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;-7.1918,2.5562,0;-6.6944,3.4237,0;2.1654,-.2544,0;1.9834,.4289,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-8.3123,5.954,0;

Duplicates DB11721_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11721_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11721_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11721_s0.sdf

Formula	C₁₉H₁₈N₂O₄S
MW	370.42
InChIKey	IRNJSRAGRIZIHD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.1286
PSA	110.66
MR	102.587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.86776
PM7_Total_Energy_ev	-4306.93737
PM7_Electronic_Energy_ev	-30409.565
PM7_Dipole_Debye	6.32799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	389.19
PM7_COSMO_Volue_cubic_ang	426.8
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-5.172
PM7_Electronigativity_ev	5.172
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	3.363881287726358
OPENEYE_Name	(5~{R})-5-[[4-[2-(5-ethyl-2-pyridyl)-2-oxo-ethoxy]phenyl]methyl]thiazolidine-2,4-dione
SMILES	c1cc(ccc1CC2C(=O)NC(=O)S2)OCC(=O)c3ccc(cn3)CC
Canonical_SMILES	CCc1ccc(nc1)C(=O)COc1ccc(cc1)C[C@H]1SC(=O)NC1=O
InChI	1/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)/f/h21H
InChI_3D	1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)/t17-/m1/s1
AuxInfo	1/1/N:16,18,1,2,3,4,5,6,17,7,19,9,8,10,11,14,15,12,13,20,21,24,22,23,25,26/E:(3,4)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;;;s11;s12;;s8s15;s9s16;s14;s7d11;s12s13;d12;d13;d14;s10s19;s13s15;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:-5.2125,2.9976,0;-6.0756,1.4925,0;;-4.3405,2.4976,0;-5.2035,.9925,0;-.8675,.4975,0;.8675,1.5027,0;-6.0756,2.4925,0;.8675,.4975,0;-4.3316,1.4925,0;-.8675,1.5027,0;-7.8742,4.6701,0;-9.4179,5.1674,0;-1.735,2.0001,0;-8.4612,3.8605,0;1.2315,-.8691,0;-6.9431,2.99,0;1.7328,-.0038,0;-2.5995,1.4976,0;0,2.0104,0;-8.4657,5.4781,0;-6.8742,4.6723,0;-10.2282,5.7533,0;-1.7379,3.0001,0;-3.4641,.995,0;-9.4147,4.1629,0;-5.2147,3.4976,0;-6.5082,1.2419,0;0,-.5,0;-3.909,2.7501,0;-5.2035,.4925,0;-1.3001,.2469,0;1.3012,1.7514,0;-8.6623,3.4027,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;-7.1918,2.5562,0;-6.6944,3.4237,0;2.1654,-.2544,0;1.9834,.4289,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-8.3123,5.954,0;
Duplicates	DB11721_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11721_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11721_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11721_s0.sdf