CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08939_s0_p7 (8555)

Formula C₁₀H₁₇NO₄S₂

MW 279.37

InChIKey IKOCLISPVJZJEA-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

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 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP 1.3315

PSA 130.81

MR 73.9882

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.66083

PM7_Total_Energy_ev -3178.20667

PM7_Electronic_Energy_ev -19251.03998

PM7_Dipole_Debye 10.05442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 299.68

PM7_COSMO_Volue_cubic_ang 320.49

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -5.3975

PM7_Electronigativity_ev 5.3975

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.7031913372314733

OPENEYE_Name (2~{S},4~{R})-2-[2-(2-ethoxy-2-oxo-ethyl)sulfanylethyl]thiazolidin-3-ium-4-carboxylate

SMILES C(=O)(C1CSC([NH2+]1)CCSCC(=O)OCC)[O-]

Canonical_SMILES CCOC(=O)CSCC[C@@H]1SC[C@H]([NH2+]1)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/h11H

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)/p+1/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:m/E:m/rA:34cCCCCCCCCCCN+OOO-OSSHHHHHHHHHHHHHHHHH/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;s11;/rC:.1814,-1.7406,0;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;-.6282,-2.3276,0;3.694,6.7952,0;1.0946,-2.1481,0;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;1.4903,-.1047,0;.9488,-.4972,0;

Duplicates DB08939_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08939_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08939_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08939_s0_p7.sdf

Formula	C₁₀H₁₇NO₄S₂
MW	279.37
InChIKey	IKOCLISPVJZJEA-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
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	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	1.3315
PSA	130.81
MR	73.9882
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.66083
PM7_Total_Energy_ev	-3178.20667
PM7_Electronic_Energy_ev	-19251.03998
PM7_Dipole_Debye	10.05442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	299.68
PM7_COSMO_Volue_cubic_ang	320.49
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-5.3975
PM7_Electronigativity_ev	5.3975
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.7031913372314733
OPENEYE_Name	(2~{S},4~{R})-2-[2-(2-ethoxy-2-oxo-ethyl)sulfanylethyl]thiazolidin-3-ium-4-carboxylate
SMILES	C(=O)(C1CSC([NH2+]1)CCSCC(=O)OCC)[O-]
Canonical_SMILES	CCOC(=O)CSCC[C@@H]1SC[C@H]([NH2+]1)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/h11H
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)/p+1/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:m/E:m/rA:34cCCCCCCCCCCN+OOO-OSSHHHHHHHHHHHHHHHHH/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;s11;/rC:.1814,-1.7406,0;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;-.6282,-2.3276,0;3.694,6.7952,0;1.0946,-2.1481,0;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;1.4903,-.1047,0;.9488,-.4972,0;
Duplicates	DB08939_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08939_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08939_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08939_s0_p7.sdf