CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193865_s0 (107191)

Formula C₁₀H₁₂O₈S

MW 292.26

InChIKey SIOJWLLTRORSNI-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP 1.0821

PSA 138.74

MR 62.7808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.8698

PM7_Total_Energy_ev -3929.25386

PM7_Electronic_Energy_ev -24264.62582

PM7_Dipole_Debye 7.63273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 276.68

PM7_COSMO_Volue_cubic_ang 301.06

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 8.676

PM7_Global_Hardness_ev 4.338

PM7_Global_Softness_ev 0.23052097740894423

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -1.0845

PM7_Electrophilicity_ev 2.5874416781927154

OPENEYE_Name methyl (2~{S})-3-(3,4-dihydroxyphenyl)-2-sulfooxy-propanoate

SMILES c1cc(c(cc1CC(C(=O)OC)OS(=O)(=O)O)O)O

Canonical_SMILES COC(=O)[C@@H](OS(=O)(=O)O)Cc1ccc(c(c1)O)O

InChI 1/C10H12O8S/c1-17-10(13)9(18-19(14,15)16)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C10H12O8S/c1-17-10(13)9(18-19(14,15)16)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,14,15,16)/t9-/m0/s1

AuxInfo 1/1/N:8,1,2,3,9,4,5,6,10,7,14,15,11,12,13,16,17,18,19/E:(14,15,16)/F:8,1,2,3,9,4,5,6,10,7,14,15,11,16,12,13,17,18,19/E:(15,16)/CRV:19.6/rA:31cCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;d7;;;s5;s6;;s7s8;s10;d12d13s16s18;s1;s2;s3;s8;s8;s8;s9;s9;s10;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.7353,1.7268,0;2.7378,3.4589,0;1.7328,-.0038,0;2.2341,.8615,0;3.7353,1.7254,0;4.4659,.7243,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;4.83,-.6422,0;2.2366,2.5936,0;3.0994,.3603,0;3.9647,-.141,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3052,3.7095,0;3.1705,3.2083,0;2.9885,3.8915,0;1.4822,-.4364,0;2.1654,-.2544,0;1.8014,1.1122,0;-2.1673,1.7489,0;-.433,3.2604,0;5.2633,-.3929,0;

Duplicates ChEBI193865_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193865_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193865_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193865_s0.sdf

Formula	C₁₀H₁₂O₈S
MW	292.26
InChIKey	SIOJWLLTRORSNI-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	1.0821
PSA	138.74
MR	62.7808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.8698
PM7_Total_Energy_ev	-3929.25386
PM7_Electronic_Energy_ev	-24264.62582
PM7_Dipole_Debye	7.63273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	276.68
PM7_COSMO_Volue_cubic_ang	301.06
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	8.676
PM7_Global_Hardness_ev	4.338
PM7_Global_Softness_ev	0.23052097740894423
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-1.0845
PM7_Electrophilicity_ev	2.5874416781927154
OPENEYE_Name	methyl (2~{S})-3-(3,4-dihydroxyphenyl)-2-sulfooxy-propanoate
SMILES	c1cc(c(cc1CC(C(=O)OC)OS(=O)(=O)O)O)O
Canonical_SMILES	COC(=O)[C@@H](OS(=O)(=O)O)Cc1ccc(c(c1)O)O
InChI	1/C10H12O8S/c1-17-10(13)9(18-19(14,15)16)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C10H12O8S/c1-17-10(13)9(18-19(14,15)16)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,14,15,16)/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,9,4,5,6,10,7,14,15,11,12,13,16,17,18,19/E:(14,15,16)/F:8,1,2,3,9,4,5,6,10,7,14,15,11,16,12,13,17,18,19/E:(15,16)/CRV:19.6/rA:31cCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;d7;;;s5;s6;;s7s8;s10;d12d13s16s18;s1;s2;s3;s8;s8;s8;s9;s9;s10;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.7353,1.7268,0;2.7378,3.4589,0;1.7328,-.0038,0;2.2341,.8615,0;3.7353,1.7254,0;4.4659,.7243,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;4.83,-.6422,0;2.2366,2.5936,0;3.0994,.3603,0;3.9647,-.141,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3052,3.7095,0;3.1705,3.2083,0;2.9885,3.8915,0;1.4822,-.4364,0;2.1654,-.2544,0;1.8014,1.1122,0;-2.1673,1.7489,0;-.433,3.2604,0;5.2633,-.3929,0;
Duplicates	ChEBI193865_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193865_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193865_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193865_s0.sdf