CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193828_s0 (107151)

Formula C₉H₁₀O₆S

MW 246.23

InChIKey ZZVHXRWUOPEJNR-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 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP 1.9225

PSA 109.28

MR 54.8658

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.68798

PM7_Total_Energy_ev -3188.57392

PM7_Electronic_Energy_ev -18558.35672

PM7_Dipole_Debye 8.76656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 233.41

PM7_COSMO_Volue_cubic_ang 256.71

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 2.7621974025974025

OPENEYE_Name [(1~{R})-1-(2-hydroxyphenyl)-3-oxo-propyl] hydrogen sulfate

SMILES c1ccc(c(c1)C(CC=O)OS(=O)(=O)O)O

Canonical_SMILES O=CC[C@H](c1ccccc1O)OS(=O)(=O)O

InChI 1/C9H10O6S/c10-6-5-9(15-16(12,13)14)7-3-1-2-4-8(7)11/h1-4,6,9,11H,5H2,(H,12,13,14)/f/h12H

InChI_3D 1S/C9H10O6S/c10-6-5-9(15-16(12,13)14)7-3-1-2-4-8(7)11/h1-4,6,9,11H,5H2,(H,12,13,14)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,7,5,6,9,10,13,11,12,14,15,16/E:(12,13,14)/F:1,2,3,4,8,7,5,6,9,10,13,14,11,12,15,16/E:(13,14)/CRV:16.6/rA:26cCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5s8;d7;;;s6;;s9;d11d12s14s15;s1;s2;s3;s4;s7;s8;s8;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.1206,3.3681,0;3.2531,2.8707,0;2.3856,2.3732,0;4.1236,4.3681,0;2.513,.1408,0;4.248,1.1357,0;0,3.0104,0;3.8779,-.2293,0;2.8831,1.5057,0;3.3805,.6382,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.5529,3.1168,0;3.0044,3.3044,0;3.5018,2.4369,0;2.1369,2.807,0;-.433,3.2604,0;3.6267,-.6615,0;

Duplicates ChEBI193828_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193828_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193828_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193828_s0.sdf

Formula	C₉H₁₀O₆S
MW	246.23
InChIKey	ZZVHXRWUOPEJNR-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	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	1.9225
PSA	109.28
MR	54.8658
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.68798
PM7_Total_Energy_ev	-3188.57392
PM7_Electronic_Energy_ev	-18558.35672
PM7_Dipole_Debye	8.76656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	233.41
PM7_COSMO_Volue_cubic_ang	256.71
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	2.7621974025974025
OPENEYE_Name	[(1~{R})-1-(2-hydroxyphenyl)-3-oxo-propyl] hydrogen sulfate
SMILES	c1ccc(c(c1)C(CC=O)OS(=O)(=O)O)O
Canonical_SMILES	O=CC[C@H](c1ccccc1O)OS(=O)(=O)O
InChI	1/C9H10O6S/c10-6-5-9(15-16(12,13)14)7-3-1-2-4-8(7)11/h1-4,6,9,11H,5H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C9H10O6S/c10-6-5-9(15-16(12,13)14)7-3-1-2-4-8(7)11/h1-4,6,9,11H,5H2,(H,12,13,14)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,7,5,6,9,10,13,11,12,14,15,16/E:(12,13,14)/F:1,2,3,4,8,7,5,6,9,10,13,14,11,12,15,16/E:(13,14)/CRV:16.6/rA:26cCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5s8;d7;;;s6;;s9;d11d12s14s15;s1;s2;s3;s4;s7;s8;s8;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.1206,3.3681,0;3.2531,2.8707,0;2.3856,2.3732,0;4.1236,4.3681,0;2.513,.1408,0;4.248,1.1357,0;0,3.0104,0;3.8779,-.2293,0;2.8831,1.5057,0;3.3805,.6382,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.5529,3.1168,0;3.0044,3.3044,0;3.5018,2.4369,0;2.1369,2.807,0;-.433,3.2604,0;3.6267,-.6615,0;
Duplicates	ChEBI193828_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193828_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193828_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193828_s0.sdf