CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08591 (8207)

Formula C₁₅H₁₄N₂O₄S

MW 318.35

InChIKey IGXKSKWHHHYBFM-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.0178

PSA 84.09

MR 89.2787

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.87205

PM7_Total_Energy_ev -3760.68361

PM7_Electronic_Energy_ev -26565.15056

PM7_Dipole_Debye 4.07208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.409

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 310.52

PM7_COSMO_Volue_cubic_ang 350.15

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 9.409

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.8565094382533545

OPENEYE_Name (5~{S})-5-(2-methoxy-5-phenyl-phenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

SMILES c1ccc(cc1)c2ccc(c(c2)N3CC(=O)NS3(=O)=O)OC

Canonical_SMILES COc1ccc(cc1N1CC(=O)NS1(=O)=O)c1ccccc1

InChI 1/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,14,9,10,11,12,13,16,17,18,19,20,21,22/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:22.6/rA:36cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s8;s7d11;;s13;;s13;s11s14;d13;;;s12s15;s16s17d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s15;s16;/rC:4.7587,5.7271,0;5.5049,5.0613,0;3.8072,5.4194,0;5.2974,4.0777,0;3.5997,4.4358,0;4.8835,2.1157,0;4.676,1.1321,0;3.1859,2.4738,0;4.3438,3.76,0;4.1374,2.7815,0;2.9784,1.4902,0;3.7224,.8144,0;;1.0015,0,0;4.2602,-.832,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;-.1699,2.2843,0;1.1693,2.2863,0;3.516,-.164,0;.5008,1.5426,0;4.8619,6.2164,0;5.9799,5.2172,0;3.4356,5.7539,0;5.6705,3.7448,0;3.124,4.282,0;5.3586,2.2716,0;5.0491,.7993,0;2.8143,2.8083,0;1.4904,-.1047,0;.9488,-.4972,0;4.5942,-.4599,0;3.9262,-1.2041,0;4.6323,-1.166,0;-.7821,1.1061,0;

Duplicates DB08591

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08591.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08591.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08591.sdf

Formula	C₁₅H₁₄N₂O₄S
MW	318.35
InChIKey	IGXKSKWHHHYBFM-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.0178
PSA	84.09
MR	89.2787
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.87205
PM7_Total_Energy_ev	-3760.68361
PM7_Electronic_Energy_ev	-26565.15056
PM7_Dipole_Debye	4.07208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.409
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	310.52
PM7_COSMO_Volue_cubic_ang	350.15
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	9.409
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.8565094382533545
OPENEYE_Name	(5~{S})-5-(2-methoxy-5-phenyl-phenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILES	c1ccc(cc1)c2ccc(c(c2)N3CC(=O)NS3(=O)=O)OC
Canonical_SMILES	COc1ccc(cc1N1CC(=O)NS1(=O)=O)c1ccccc1
InChI	1/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,14,9,10,11,12,13,16,17,18,19,20,21,22/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:22.6/rA:36cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s8;s7d11;;s13;;s13;s11s14;d13;;;s12s15;s16s17d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s15;s16;/rC:4.7587,5.7271,0;5.5049,5.0613,0;3.8072,5.4194,0;5.2974,4.0777,0;3.5997,4.4358,0;4.8835,2.1157,0;4.676,1.1321,0;3.1859,2.4738,0;4.3438,3.76,0;4.1374,2.7815,0;2.9784,1.4902,0;3.7224,.8144,0;;1.0015,0,0;4.2602,-.832,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;-.1699,2.2843,0;1.1693,2.2863,0;3.516,-.164,0;.5008,1.5426,0;4.8619,6.2164,0;5.9799,5.2172,0;3.4356,5.7539,0;5.6705,3.7448,0;3.124,4.282,0;5.3586,2.2716,0;5.0491,.7993,0;2.8143,2.8083,0;1.4904,-.1047,0;.9488,-.4972,0;4.5942,-.4599,0;3.9262,-1.2041,0;4.6323,-1.166,0;-.7821,1.1061,0;
Duplicates	DB08591
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08591.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08591.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08591.sdf