CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193819 (107141)

Formula C₉H₁₀O₅S

MW 230.24

InChIKey JGYOPZNMOBMYHT-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 4

Chiral_Centers 0

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 -0.21

logP 2.0805

PSA 89.05

MR 53.4428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.26815

PM7_Total_Energy_ev -2893.27847

PM7_Electronic_Energy_ev -15646.63845

PM7_Dipole_Debye 3.50756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 239.01

PM7_COSMO_Volue_cubic_ang 249.42

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 9.172

PM7_Global_Hardness_ev 4.586

PM7_Global_Softness_ev 0.21805494984736154

PM7_Chemical_Potential_ev -5.18

PM7_Electronigativity_ev 5.18

PM7_Back_Donation_Energy_ev -1.1465

PM7_Electrophilicity_ev 2.9254688181421717

OPENEYE_Name [3-(3-oxopropyl)phenyl] hydrogen sulfate

SMILES c1cc(cc(c1)OS(=O)(=O)O)CCC=O

Canonical_SMILES O=CCCc1cccc(c1)OS(=O)(=O)O

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

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

AuxInfo 1/1/N:1,9,2,8,3,7,4,5,6,10,11,12,13,14,15/E:(11,12,13)/F:1,9,2,8,3,7,4,5,6,10,13,11,12,14,15/E:(12,13)/CRV:15.6/rA:25nCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;d7;;;;s6;d11d12s13s14;s1;s2;s3;s4;s7;s8;s8;s9;s9;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8968,-.7569,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-2.1651,4.5104,0;

Duplicates ChEBI193819

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193819.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193819.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193819.sdf

Formula	C₉H₁₀O₅S
MW	230.24
InChIKey	JGYOPZNMOBMYHT-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	4
Chiral_Centers	0
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	-0.21
logP	2.0805
PSA	89.05
MR	53.4428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.26815
PM7_Total_Energy_ev	-2893.27847
PM7_Electronic_Energy_ev	-15646.63845
PM7_Dipole_Debye	3.50756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	239.01
PM7_COSMO_Volue_cubic_ang	249.42
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	9.172
PM7_Global_Hardness_ev	4.586
PM7_Global_Softness_ev	0.21805494984736154
PM7_Chemical_Potential_ev	-5.18
PM7_Electronigativity_ev	5.18
PM7_Back_Donation_Energy_ev	-1.1465
PM7_Electrophilicity_ev	2.9254688181421717
OPENEYE_Name	[3-(3-oxopropyl)phenyl] hydrogen sulfate
SMILES	c1cc(cc(c1)OS(=O)(=O)O)CCC=O
Canonical_SMILES	O=CCCc1cccc(c1)OS(=O)(=O)O
InChI	1/C9H10O5S/c10-6-2-4-8-3-1-5-9(7-8)14-15(11,12)13/h1,3,5-7H,2,4H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C9H10O5S/c10-6-2-4-8-3-1-5-9(7-8)14-15(11,12)13/h1,3,5-7H,2,4H2,(H,11,12,13)
AuxInfo	1/1/N:1,9,2,8,3,7,4,5,6,10,11,12,13,14,15/E:(11,12,13)/F:1,9,2,8,3,7,4,5,6,10,13,11,12,14,15/E:(12,13)/CRV:15.6/rA:25nCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7s8;d7;;;;s6;d11d12s13s14;s1;s2;s3;s4;s7;s8;s8;s9;s9;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8968,-.7569,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-2.1651,4.5104,0;
Duplicates	ChEBI193819
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193819.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193819.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193819.sdf