CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185815_s0 (100404)

Formula C₅H₁₀O₅S

MW 182.19

InChIKey RWHFAHDZGBOUSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP -0.1969

PSA 84.51

MR 36.3308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.00126

PM7_Total_Energy_ev -2400.97856

PM7_Electronic_Energy_ev -11543.26463

PM7_Dipole_Debye 2.62412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.712

PM7_LUMO_Energy_ev 0.358

PM7_COSMO_Area_square_ang 197.84

PM7_COSMO_Volue_cubic_ang 197.73

PM7_Electron_Affinity_ev -0.358

PM7_Ionization_Energy_ev 10.712

PM7_Energy_Gap_ev 11.07

PM7_Global_Hardness_ev 5.535

PM7_Global_Softness_ev 0.18066847335140018

PM7_Chemical_Potential_ev -5.177

PM7_Electronigativity_ev 5.177

PM7_Back_Donation_Energy_ev -1.38375

PM7_Electrophilicity_ev 2.4210775971093046

OPENEYE_Name [(2~{R})-2-hydroxy-2-[(2~{S})-oxiran-2-yl]ethyl] methanesulfonate

SMILES C1C(O1)C(COS(=O)(=O)C)O

Canonical_SMILES O[C@@H]([C@H]1OC1)COS(=O)(=O)C

InChI 1/C5H10O5S/c1-11(7,8)10-2-4(6)5-3-9-5/h4-6H,2-3H2,1H3

InChI_3D 1S/C5H10O5S/c1-11(7,8)10-2-4(6)5-3-9-5/h4-6H,2-3H2,1H3/t4-,5+/m1/s1

AuxInfo 1/0/N:3,4,1,5,2,9,6,7,8,10,11/E:(7,8)/CRV:11.6/rA:21cCCCCCOOOOOSHHHHHHHHHH/rB:s1;;;s2s4;;;s1s2;s5;s4;s3d6d7s10;s1;s1;s2;s3;s3;s3;s4;s4;s5;s9;/rC:;1,0,0;5.6997,1.7067,0;2.8799,.6827,0;1.9399,.3413,0;5.1011,.4254,0;4.4184,2.3053,0;.5,.8682,0;1.5986,1.2813,0;3.8198,1.024,0;4.7598,1.3654,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;5.529,2.1767,0;5.8704,1.2367,0;6.1697,1.8774,0;2.7092,1.1527,0;3.0505,.2127,0;2.1106,-.1286,0;1.9203,1.6641,0;

Duplicates ChEBI185815_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185815_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185815_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185815_s0.sdf

Formula	C₅H₁₀O₅S
MW	182.19
InChIKey	RWHFAHDZGBOUSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	-0.1969
PSA	84.51
MR	36.3308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.00126
PM7_Total_Energy_ev	-2400.97856
PM7_Electronic_Energy_ev	-11543.26463
PM7_Dipole_Debye	2.62412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.712
PM7_LUMO_Energy_ev	0.358
PM7_COSMO_Area_square_ang	197.84
PM7_COSMO_Volue_cubic_ang	197.73
PM7_Electron_Affinity_ev	-0.358
PM7_Ionization_Energy_ev	10.712
PM7_Energy_Gap_ev	11.07
PM7_Global_Hardness_ev	5.535
PM7_Global_Softness_ev	0.18066847335140018
PM7_Chemical_Potential_ev	-5.177
PM7_Electronigativity_ev	5.177
PM7_Back_Donation_Energy_ev	-1.38375
PM7_Electrophilicity_ev	2.4210775971093046
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[(2~{S})-oxiran-2-yl]ethyl] methanesulfonate
SMILES	C1C(O1)C(COS(=O)(=O)C)O
Canonical_SMILES	O[C@@H]([C@H]1OC1)COS(=O)(=O)C
InChI	1/C5H10O5S/c1-11(7,8)10-2-4(6)5-3-9-5/h4-6H,2-3H2,1H3
InChI_3D	1S/C5H10O5S/c1-11(7,8)10-2-4(6)5-3-9-5/h4-6H,2-3H2,1H3/t4-,5+/m1/s1
AuxInfo	1/0/N:3,4,1,5,2,9,6,7,8,10,11/E:(7,8)/CRV:11.6/rA:21cCCCCCOOOOOSHHHHHHHHHH/rB:s1;;;s2s4;;;s1s2;s5;s4;s3d6d7s10;s1;s1;s2;s3;s3;s3;s4;s4;s5;s9;/rC:;1,0,0;5.6997,1.7067,0;2.8799,.6827,0;1.9399,.3413,0;5.1011,.4254,0;4.4184,2.3053,0;.5,.8682,0;1.5986,1.2813,0;3.8198,1.024,0;4.7598,1.3654,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;5.529,2.1767,0;5.8704,1.2367,0;6.1697,1.8774,0;2.7092,1.1527,0;3.0505,.2127,0;2.1106,-.1286,0;1.9203,1.6641,0;
Duplicates	ChEBI185815_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185815_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185815_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185815_s0.sdf