CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184489_s0 (99199)

Formula C₉H₁₀O₅S

MW 230.24

InChIKey FZDSZMRLOHOTIB-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 1.6968

PSA 89.05

MR 52.8428

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.12956

PM7_Total_Energy_ev -2893.0771

PM7_Electronic_Energy_ev -16189.68266

PM7_Dipole_Debye 6.70521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.997

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 230.08

PM7_COSMO_Volue_cubic_ang 246.43

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 9.997

PM7_Energy_Gap_ev 9.289

PM7_Global_Hardness_ev 4.6445

PM7_Global_Softness_ev 0.21530842932500807

PM7_Chemical_Potential_ev -5.3525

PM7_Electronigativity_ev 5.3525

PM7_Back_Donation_Energy_ev -1.161125

PM7_Electrophilicity_ev 3.084213182258585

OPENEYE_Name [(1~{S})-1-benzyl-2-oxo-ethyl] hydrogen sulfate

SMILES c1ccc(cc1)CC(C=O)OS(=O)(=O)O

Canonical_SMILES O=C[C@@H](OS(=O)(=O)O)Cc1ccccc1

InChI 1/C9H10O5S/c10-7-9(14-15(11,12)13)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12,13)/f/h11H

InChI_3D 1S/C9H10O5S/c10-7-9(14-15(11,12)13)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12,13)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,7,6,9,10,11,12,13,14,15/E:(2,3)(4,5)(11,12,13)/F:1,2,3,4,5,8,7,6,9,10,13,11,12,14,15/E:(2,3)(4,5)(12,13)/CRV:15.6/rA:25cCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;;;;s9;d11d12s13s14;s1;s2;s3;s4;s5;s7;s8;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;2,5.0104,0;2,3.0104,0;3,4.0104,0;1,4.0104,0;2,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,5.2604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;3.25,4.4434,0;

Duplicates ChEBI184489_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184489_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184489_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184489_s0.sdf

Formula	C₉H₁₀O₅S
MW	230.24
InChIKey	FZDSZMRLOHOTIB-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	1.6968
PSA	89.05
MR	52.8428
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.12956
PM7_Total_Energy_ev	-2893.0771
PM7_Electronic_Energy_ev	-16189.68266
PM7_Dipole_Debye	6.70521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.997
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	230.08
PM7_COSMO_Volue_cubic_ang	246.43
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	9.997
PM7_Energy_Gap_ev	9.289
PM7_Global_Hardness_ev	4.6445
PM7_Global_Softness_ev	0.21530842932500807
PM7_Chemical_Potential_ev	-5.3525
PM7_Electronigativity_ev	5.3525
PM7_Back_Donation_Energy_ev	-1.161125
PM7_Electrophilicity_ev	3.084213182258585
OPENEYE_Name	[(1~{S})-1-benzyl-2-oxo-ethyl] hydrogen sulfate
SMILES	c1ccc(cc1)CC(C=O)OS(=O)(=O)O
Canonical_SMILES	O=C[C@@H](OS(=O)(=O)O)Cc1ccccc1
InChI	1/C9H10O5S/c10-7-9(14-15(11,12)13)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C9H10O5S/c10-7-9(14-15(11,12)13)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12,13)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,7,6,9,10,11,12,13,14,15/E:(2,3)(4,5)(11,12,13)/F:1,2,3,4,5,8,7,6,9,10,13,11,12,14,15/E:(2,3)(4,5)(12,13)/CRV:15.6/rA:25cCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;d7;;;;s9;d11d12s13s14;s1;s2;s3;s4;s5;s7;s8;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;2,5.0104,0;2,3.0104,0;3,4.0104,0;1,4.0104,0;2,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,5.2604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;3.25,4.4434,0;
Duplicates	ChEBI184489_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184489_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184489_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184489_s0.sdf