CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193417_s0 (106759)

Formula C₁₀H₁₂O₆S

MW 260.26

InChIKey XPTLVMJVLDDDHW-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 2.0353

PSA 93.74

MR 58.1058

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.84533

PM7_Total_Energy_ev -3336.95554

PM7_Electronic_Energy_ev -18874.22348

PM7_Dipole_Debye 4.52088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 269.95

PM7_COSMO_Volue_cubic_ang 281.45

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.774

PM7_Global_Hardness_ev 4.387

PM7_Global_Softness_ev 0.22794620469569182

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -1.09675

PM7_Electrophilicity_ev 2.631413836334625

OPENEYE_Name [(2~{S},3~{S})-3-(4-methoxyphenyl)oxiran-2-yl]methyl hydrogen sulfate

SMILES c1cc(ccc1C2C(O2)COS(=O)(=O)O)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1O[C@H]1COS(=O)(=O)O

InChI 1/C10H12O6S/c1-14-8-4-2-7(3-5-8)10-9(16-10)6-15-17(11,12)13/h2-5,9-10H,6H2,1H3,(H,11,12,13)/f/h11H

InChI_3D 1S/C10H12O6S/c1-14-8-4-2-7(3-5-8)10-9(16-10)6-15-17(11,12)13/h2-5,9-10H,6H2,1H3,(H,11,12,13)/t9-,10-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,10,5,6,8,7,11,12,14,15,16,13,17/E:(2,3)(4,5)(11,12,13)/F:9,1,2,3,4,10,5,6,8,7,14,11,12,15,16,13,17/E:(2,3)(4,5)(12,13)/CRV:17.6/rA:29cCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;s8;;;s7s8;;s6s9;s10;d11d12s14s16;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s14;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;-.9399,.3413,0;-2.8296,1.0276,0;;1,0,0;-4.5351,.7256,0;1.9399,.3413,0;3.4785,1.964,0;4.1612,.0841,0;.5,.8682,0;4.7598,1.3654,0;-3.7695,1.3689,0;2.8799,.6827,0;3.8198,1.024,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-.0866,-.4924,0;1.0866,-.4924,0;-4.8568,1.1084,0;-4.2134,.3428,0;-4.9179,.4039,0;1.7693,.8113,0;2.1106,-.1286,0;4.8469,1.8577,0;

Duplicates ChEBI193417_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193417_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193417_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193417_s0.sdf

Formula	C₁₀H₁₂O₆S
MW	260.26
InChIKey	XPTLVMJVLDDDHW-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	2.0353
PSA	93.74
MR	58.1058
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.84533
PM7_Total_Energy_ev	-3336.95554
PM7_Electronic_Energy_ev	-18874.22348
PM7_Dipole_Debye	4.52088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	269.95
PM7_COSMO_Volue_cubic_ang	281.45
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.774
PM7_Global_Hardness_ev	4.387
PM7_Global_Softness_ev	0.22794620469569182
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-1.09675
PM7_Electrophilicity_ev	2.631413836334625
OPENEYE_Name	[(2~{S},3~{S})-3-(4-methoxyphenyl)oxiran-2-yl]methyl hydrogen sulfate
SMILES	c1cc(ccc1C2C(O2)COS(=O)(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1O[C@H]1COS(=O)(=O)O
InChI	1/C10H12O6S/c1-14-8-4-2-7(3-5-8)10-9(16-10)6-15-17(11,12)13/h2-5,9-10H,6H2,1H3,(H,11,12,13)/f/h11H
InChI_3D	1S/C10H12O6S/c1-14-8-4-2-7(3-5-8)10-9(16-10)6-15-17(11,12)13/h2-5,9-10H,6H2,1H3,(H,11,12,13)/t9-,10-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,10,5,6,8,7,11,12,14,15,16,13,17/E:(2,3)(4,5)(11,12,13)/F:9,1,2,3,4,10,5,6,8,7,14,11,12,15,16,13,17/E:(2,3)(4,5)(12,13)/CRV:17.6/rA:29cCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;;s8;;;s7s8;;s6s9;s10;d11d12s14s16;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s14;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;-.9399,.3413,0;-2.8296,1.0276,0;;1,0,0;-4.5351,.7256,0;1.9399,.3413,0;3.4785,1.964,0;4.1612,.0841,0;.5,.8682,0;4.7598,1.3654,0;-3.7695,1.3689,0;2.8799,.6827,0;3.8198,1.024,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-.0866,-.4924,0;1.0866,-.4924,0;-4.8568,1.1084,0;-4.2134,.3428,0;-4.9179,.4039,0;1.7693,.8113,0;2.1106,-.1286,0;4.8469,1.8577,0;
Duplicates	ChEBI193417_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193417_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193417_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193417_s0.sdf