CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08939_s0_p0 (8554)

Formula C₁₀H₁₇NO₄S₂

MW 279.37

InChIKey IKOCLISPVJZJEA-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP 1.1173

PSA 126.23

MR 73.0255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.63556

PM7_Total_Energy_ev -3179.2955

PM7_Electronic_Energy_ev -19171.56267

PM7_Dipole_Debye 5.62141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 301.37

PM7_COSMO_Volue_cubic_ang 321.79

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 2.7364676988953707

OPENEYE_Name (2~{S},4~{R})-2-[2-(2-ethoxy-2-oxo-ethyl)sulfanylethyl]thiazolidine-4-carboxylic acid

SMILES C(=O)(C1CSC(N1)CCSCC(=O)OCC)O

Canonical_SMILES CCOC(=O)CSCC[C@H]1N[C@@H](CS1)C(=O)O

InChI 1/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)/t7-,8-/m0/s1

AuxInfo 1/1/N:6,9,8,10,3,7,4,5,2,1,11,13,12,14,15,17,16/E:(13,14)/F:6,9,8,10,3,7,4,5,2,1,11,13,14,12,15,17,16/rA:34cCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHHHH/rB:;;s1s3;;;s2;s5;s6;s8;s4s5;d1;d2;s1;s2s9;s3s5;s7s10;s3;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:.1036,-.9946,0;4.1931,5.9286,0;-.3065,.9519,0;;1.3131,.9519,0;6.1949,7.6587,0;3.6922,5.0631,0;2.1896,2.4666,0;5.694,6.7932,0;2.6905,3.3321,0;1.0014,0,0;-.7059,-1.5817,0;3.694,6.7952,0;1.0168,-1.4022,0;5.1931,5.9276,0;.5007,1.5426,0;3.1914,4.1976,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.7695,.7478,0;6.6276,7.4082,0;5.7621,7.9091,0;6.4453,8.0914,0;4.125,4.8127,0;3.2595,5.3136,0;1.7569,2.717,0;2.6224,2.2161,0;5.2612,7.0436,0;6.1267,6.5427,0;2.2577,3.5825,0;3.1233,3.0816,0;1.2948,-.4048,0;1.0687,-1.8995,0;

Duplicates DB08939_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08939_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08939_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08939_s0_p0.sdf

Formula	C₁₀H₁₇NO₄S₂
MW	279.37
InChIKey	IKOCLISPVJZJEA-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	1.1173
PSA	126.23
MR	73.0255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.63556
PM7_Total_Energy_ev	-3179.2955
PM7_Electronic_Energy_ev	-19171.56267
PM7_Dipole_Debye	5.62141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	301.37
PM7_COSMO_Volue_cubic_ang	321.79
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	2.7364676988953707
OPENEYE_Name	(2~{S},4~{R})-2-[2-(2-ethoxy-2-oxo-ethyl)sulfanylethyl]thiazolidine-4-carboxylic acid
SMILES	C(=O)(C1CSC(N1)CCSCC(=O)OCC)O
Canonical_SMILES	CCOC(=O)CSCC[C@H]1N[C@@H](CS1)C(=O)O
InChI	1/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)/t7-,8-/m0/s1
AuxInfo	1/1/N:6,9,8,10,3,7,4,5,2,1,11,13,12,14,15,17,16/E:(13,14)/F:6,9,8,10,3,7,4,5,2,1,11,13,14,12,15,17,16/rA:34cCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHHHH/rB:;;s1s3;;;s2;s5;s6;s8;s4s5;d1;d2;s1;s2s9;s3s5;s7s10;s3;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:.1036,-.9946,0;4.1931,5.9286,0;-.3065,.9519,0;;1.3131,.9519,0;6.1949,7.6587,0;3.6922,5.0631,0;2.1896,2.4666,0;5.694,6.7932,0;2.6905,3.3321,0;1.0014,0,0;-.7059,-1.5817,0;3.694,6.7952,0;1.0168,-1.4022,0;5.1931,5.9276,0;.5007,1.5426,0;3.1914,4.1976,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.7695,.7478,0;6.6276,7.4082,0;5.7621,7.9091,0;6.4453,8.0914,0;4.125,4.8127,0;3.2595,5.3136,0;1.7569,2.717,0;2.6224,2.2161,0;5.2612,7.0436,0;6.1267,6.5427,0;2.2577,3.5825,0;3.1233,3.0816,0;1.2948,-.4048,0;1.0687,-1.8995,0;
Duplicates	DB08939_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08939_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08939_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08939_s0_p0.sdf