CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193844 (107169)

Formula C₁₀H₁₀O₅S

MW 242.25

InChIKey LOMJIYOCTGACGQ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

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 0.55

logP 2.5512

PSA 89.05

MR 58.5678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.0003

PM7_Total_Energy_ev -3015.91877

PM7_Electronic_Energy_ev -16618.70848

PM7_Dipole_Debye 3.20714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.896

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 254.37

PM7_COSMO_Volue_cubic_ang 263.51

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 9.896

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev -5.471

PM7_Electronigativity_ev 5.471

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 3.3821289265536723

OPENEYE_Name [3-[(~{E})-3-oxobut-1-enyl]phenyl] hydrogen sulfate

SMILES c1cc(cc(c1)OS(=O)(=O)O)C=CC(=O)C

Canonical_SMILES CC(=O)/C=C/c1cccc(c1)OS(=O)(=O)O

InChI 1/C10H10O5S/c1-8(11)5-6-9-3-2-4-10(7-9)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)/f/h12H

InChI_3D 1S/C10H10O5S/c1-8(11)5-6-9-3-2-4-10(7-9)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)/b6-5+

AuxInfo 1/1/N:10,1,2,3,8,7,4,9,5,6,11,12,13,14,15,16/E:(12,13,14)/F:10,1,2,3,8,7,4,9,5,6,11,14,12,13,15,16/E:(13,14)/CRV:16.6/rA:26nCCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;s9;d9;;;;s6;d12d13s14s15;s1;s2;s3;s4;s7;s8;s10;s10;s10;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5952,-2.505,0;3.4634,-1.0063,0;-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;2.1662,.2456,0;1.298,-1.2531,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;-2.1651,4.5104,0;

Duplicates ChEBI193844

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193844.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193844.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193844.sdf

Formula	C₁₀H₁₀O₅S
MW	242.25
InChIKey	LOMJIYOCTGACGQ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
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	0.55
logP	2.5512
PSA	89.05
MR	58.5678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.0003
PM7_Total_Energy_ev	-3015.91877
PM7_Electronic_Energy_ev	-16618.70848
PM7_Dipole_Debye	3.20714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.896
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	254.37
PM7_COSMO_Volue_cubic_ang	263.51
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	9.896
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	-5.471
PM7_Electronigativity_ev	5.471
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	3.3821289265536723
OPENEYE_Name	[3-[(~{E})-3-oxobut-1-enyl]phenyl] hydrogen sulfate
SMILES	c1cc(cc(c1)OS(=O)(=O)O)C=CC(=O)C
Canonical_SMILES	CC(=O)/C=C/c1cccc(c1)OS(=O)(=O)O
InChI	1/C10H10O5S/c1-8(11)5-6-9-3-2-4-10(7-9)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)/f/h12H
InChI_3D	1S/C10H10O5S/c1-8(11)5-6-9-3-2-4-10(7-9)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)/b6-5+
AuxInfo	1/1/N:10,1,2,3,8,7,4,9,5,6,11,12,13,14,15,16/E:(12,13,14)/F:10,1,2,3,8,7,4,9,5,6,11,14,12,13,15,16/E:(13,14)/CRV:16.6/rA:26nCCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;s9;d9;;;;s6;d12d13s14s15;s1;s2;s3;s4;s7;s8;s10;s10;s10;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5952,-2.505,0;3.4634,-1.0063,0;-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;2.1662,.2456,0;1.298,-1.2531,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;-2.1651,4.5104,0;
Duplicates	ChEBI193844
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193844.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193844.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193844.sdf