CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18288 (6933)

Formula C₅H₁₂O₄S₂

MW 200.27

InChIKey QWNJCCLFGYAGRK-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP 1.069

PSA 108.28

MR 45.4376

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.78275

PM7_Total_Energy_ev -2311.37071

PM7_Electronic_Energy_ev -11216.56502

PM7_Dipole_Debye 1.52329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 217.18

PM7_COSMO_Volue_cubic_ang 221.98

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.408

PM7_Electronigativity_ev 4.408

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.2604076314564914

OPENEYE_Name 2-[(2~{S})-2-hydroxypropyl]sulfanylethanesulfonic acid

SMILES CC(CSCCS(=O)(=O)O)O

Canonical_SMILES C[C@@H](CSCCS(=O)(=O)O)O

InChI 1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/f/h7H

InChI_3D 1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1

AuxInfo 1/1/N:1,2,4,3,5,8,6,7,9,10,11/E:(7,8,9)/F:1,2,4,3,5,8,9,6,7,10,11/E:(8,9)/CRV:11.6/rA:23cCCCCCOOOOSSHHHHHHHHHHHH/rB:;;s2;s1s3;;;s5;;s2s3;s4d6d7s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s8;s9;/rC:;0,4,0;0,2,0;0,5,0;0,1,0;-1,6,0;1,6,0;-1,1,0;0,7,0;0,3,0;0,6,0;.5,0,0;0,-.5,0;-.5,0,0;.5,4,0;-.5,4,0;-.5,2,0;.5,2,0;-.5,5,0;.5,5,0;.5,1,0;-1.25,.567,0;-.433,7.25,0;

Duplicates ChEBI18288;ChEBI18354;ChEBI24744_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18288.sdf

Formula	C₅H₁₂O₄S₂
MW	200.27
InChIKey	QWNJCCLFGYAGRK-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	1.069
PSA	108.28
MR	45.4376
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.78275
PM7_Total_Energy_ev	-2311.37071
PM7_Electronic_Energy_ev	-11216.56502
PM7_Dipole_Debye	1.52329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	217.18
PM7_COSMO_Volue_cubic_ang	221.98
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.408
PM7_Electronigativity_ev	4.408
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.2604076314564914
OPENEYE_Name	2-[(2~{S})-2-hydroxypropyl]sulfanylethanesulfonic acid
SMILES	CC(CSCCS(=O)(=O)O)O
Canonical_SMILES	C[C@@H](CSCCS(=O)(=O)O)O
InChI	1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/f/h7H
InChI_3D	1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1
AuxInfo	1/1/N:1,2,4,3,5,8,6,7,9,10,11/E:(7,8,9)/F:1,2,4,3,5,8,9,6,7,10,11/E:(8,9)/CRV:11.6/rA:23cCCCCCOOOOSSHHHHHHHHHHHH/rB:;;s2;s1s3;;;s5;;s2s3;s4d6d7s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s8;s9;/rC:;0,4,0;0,2,0;0,5,0;0,1,0;-1,6,0;1,6,0;-1,1,0;0,7,0;0,3,0;0,6,0;.5,0,0;0,-.5,0;-.5,0,0;.5,4,0;-.5,4,0;-.5,2,0;.5,2,0;-.5,5,0;.5,5,0;.5,1,0;-1.25,.567,0;-.433,7.25,0;
Duplicates	ChEBI18288;ChEBI18354;ChEBI24744_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18288.sdf