CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193456_s0 (106794)

Formula C₉H₁₀O₅S

MW 230.24

InChIKey YKWYCTHLHCTMKH-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 2.0267

PSA 84.51

MR 51.6138

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.90856

PM7_Total_Energy_ev -2892.03032

PM7_Electronic_Energy_ev -15512.2624

PM7_Dipole_Debye 3.53585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.932

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 240.72

PM7_COSMO_Volue_cubic_ang 247.94

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 9.932

PM7_Energy_Gap_ev 9.495

PM7_Global_Hardness_ev 4.7475

PM7_Global_Softness_ev 0.210637177461822

PM7_Chemical_Potential_ev -5.1845

PM7_Electronigativity_ev 5.1845

PM7_Back_Donation_Energy_ev -1.186875

PM7_Electrophilicity_ev 2.8308625855713534

OPENEYE_Name [(2~{S},3~{S})-3-phenyloxiran-2-yl]methyl hydrogen sulfate

SMILES c1ccc(cc1)C2C(O2)COS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)OC[C@@H]1O[C@H]1c1ccccc1

InChI 1/C9H10O5S/c10-15(11,12)13-6-8-9(14-8)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,10,11,12)/f/h10H

InChI_3D 1S/C9H10O5S/c10-15(11,12)13-6-8-9(14-8)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,10,11,12)/t8-,9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,9,6,8,7,10,11,13,14,12,15/E:(2,3)(4,5)(10,11,12)/F:1,2,3,4,5,9,6,8,7,13,10,11,14,12,15/E:(2,3)(4,5)(11,12)/CRV:15.6/rA:25cCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;;;s7s8;;s9;d10d11s13s14;s1;s2;s3;s4;s5;s7;s8;s9;s9;s13;/rC:-2.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;-1.121,1.33,0;-1.7133,-.3008,0;-.9399,.3413,0;;1,0,0;1.9399,.3413,0;3.4785,1.964,0;4.1612,.0841,0;.5,.8682,0;4.7598,1.3654,0;2.8799,.6827,0;3.8198,1.024,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;-.0866,-.4924,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;4.8469,1.8577,0;

Duplicates ChEBI193456_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193456_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193456_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193456_s0.sdf

Formula	C₉H₁₀O₅S
MW	230.24
InChIKey	YKWYCTHLHCTMKH-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	2.0267
PSA	84.51
MR	51.6138
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.90856
PM7_Total_Energy_ev	-2892.03032
PM7_Electronic_Energy_ev	-15512.2624
PM7_Dipole_Debye	3.53585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.932
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	240.72
PM7_COSMO_Volue_cubic_ang	247.94
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	9.932
PM7_Energy_Gap_ev	9.495
PM7_Global_Hardness_ev	4.7475
PM7_Global_Softness_ev	0.210637177461822
PM7_Chemical_Potential_ev	-5.1845
PM7_Electronigativity_ev	5.1845
PM7_Back_Donation_Energy_ev	-1.186875
PM7_Electrophilicity_ev	2.8308625855713534
OPENEYE_Name	[(2~{S},3~{S})-3-phenyloxiran-2-yl]methyl hydrogen sulfate
SMILES	c1ccc(cc1)C2C(O2)COS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)OC[C@@H]1O[C@H]1c1ccccc1
InChI	1/C9H10O5S/c10-15(11,12)13-6-8-9(14-8)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,10,11,12)/f/h10H
InChI_3D	1S/C9H10O5S/c10-15(11,12)13-6-8-9(14-8)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,10,11,12)/t8-,9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,9,6,8,7,10,11,13,14,12,15/E:(2,3)(4,5)(10,11,12)/F:1,2,3,4,5,9,6,8,7,13,10,11,14,12,15/E:(2,3)(4,5)(11,12)/CRV:15.6/rA:25cCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;;;s7s8;;s9;d10d11s13s14;s1;s2;s3;s4;s5;s7;s8;s9;s9;s13;/rC:-2.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;-1.121,1.33,0;-1.7133,-.3008,0;-.9399,.3413,0;;1,0,0;1.9399,.3413,0;3.4785,1.964,0;4.1612,.0841,0;.5,.8682,0;4.7598,1.3654,0;2.8799,.6827,0;3.8198,1.024,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;-.0866,-.4924,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;4.8469,1.8577,0;
Duplicates	ChEBI193456_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193456_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193456_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193456_s0.sdf