CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13763_m1_s0 (11547)

Formula C₃H₆O₄S₂

MW 170.2

InChIKey PTDRUEDSEVLCBO-WOLPZCLDNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP 0.2457

PSA 121.78

MR 36.1616

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.32263

PM7_Total_Energy_ev -1985.48533

PM7_Electronic_Energy_ev -8351.39132

PM7_Dipole_Debye 8.02664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.196

PM7_LUMO_Energy_ev 8.655

PM7_COSMO_Area_square_ang 172.84

PM7_COSMO_Volue_cubic_ang 172.32

PM7_Electron_Affinity_ev -8.655

PM7_Ionization_Energy_ev 0.196

PM7_Energy_Gap_ev 8.851

PM7_Global_Hardness_ev 4.4255

PM7_Global_Softness_ev 0.2259631680036154

PM7_Chemical_Potential_ev 4.2295

PM7_Electronigativity_ev -4.2295

PM7_Back_Donation_Energy_ev -1.106375

PM7_Electrophilicity_ev 2.0210903005310135

OPENEYE_Name (2~{S})-2-hydroxy-3-sulfido-propane-1-sulfonate

SMILES C(C(CS(=O)(=O)[O-])O)[S-]

Canonical_SMILES SC[C@@H](CS(=O)(=O)O)O

InChI 1/C3H8O4S2/c4-3(1-8)2-9(5,6)7/h3-4,8H,1-2H2,(H,5,6,7)/p-2/fC3H6O4S2/h8h/q-2

InChI_3D 1S/C3H8O4S2/c4-3(1-8)2-9(5,6)7/h3-4,8H,1-2H2,(H,5,6,7)/t3-/m0/s1

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,9/E:(5,6,7)/F:m/E:m/CRV:9.6/rA:15cCCCO-OOOS-SHHHHHH/rB:;s1s2;;;;s3;s1;s2s4d5d6;s1;s1;s2;s2;s3;s7;/rC:;0,-2,0;0,-1,0;0,-4,0;1,-3,0;-1,-3,0;1,-1,0;0,1,0;0,-3,0;.5,0,0;-.5,0,0;.5,-2,0;-.5,-2,0;-.5,-1,0;1.25,-.567,0;

Duplicates DB13763_m1_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13763_m1_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13763_m1_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13763_m1_s0.sdf

Formula	C₃H₆O₄S₂
MW	170.2
InChIKey	PTDRUEDSEVLCBO-WOLPZCLDNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	0.2457
PSA	121.78
MR	36.1616
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.32263
PM7_Total_Energy_ev	-1985.48533
PM7_Electronic_Energy_ev	-8351.39132
PM7_Dipole_Debye	8.02664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.196
PM7_LUMO_Energy_ev	8.655
PM7_COSMO_Area_square_ang	172.84
PM7_COSMO_Volue_cubic_ang	172.32
PM7_Electron_Affinity_ev	-8.655
PM7_Ionization_Energy_ev	0.196
PM7_Energy_Gap_ev	8.851
PM7_Global_Hardness_ev	4.4255
PM7_Global_Softness_ev	0.2259631680036154
PM7_Chemical_Potential_ev	4.2295
PM7_Electronigativity_ev	-4.2295
PM7_Back_Donation_Energy_ev	-1.106375
PM7_Electrophilicity_ev	2.0210903005310135
OPENEYE_Name	(2~{S})-2-hydroxy-3-sulfido-propane-1-sulfonate
SMILES	C(C(CS(=O)(=O)[O-])O)[S-]
Canonical_SMILES	SC[C@@H](CS(=O)(=O)O)O
InChI	1/C3H8O4S2/c4-3(1-8)2-9(5,6)7/h3-4,8H,1-2H2,(H,5,6,7)/p-2/fC3H6O4S2/h8h/q-2
InChI_3D	1S/C3H8O4S2/c4-3(1-8)2-9(5,6)7/h3-4,8H,1-2H2,(H,5,6,7)/t3-/m0/s1
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,9/E:(5,6,7)/F:m/E:m/CRV:9.6/rA:15cCCCO-OOOS-SHHHHHH/rB:;s1s2;;;;s3;s1;s2s4d5d6;s1;s1;s2;s2;s3;s7;/rC:;0,-2,0;0,-1,0;0,-4,0;1,-3,0;-1,-3,0;1,-1,0;0,1,0;0,-3,0;.5,0,0;-.5,0,0;.5,-2,0;-.5,-2,0;-.5,-1,0;1.25,-.567,0;
Duplicates	DB13763_m1_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13763_m1_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13763_m1_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13763_m1_s0.sdf