CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187136_s0 (101580)

Formula C₁₄H₁₈O₈S

MW 346.35

InChIKey YMXCSOFQJSOFRQ-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 1.9366

PSA 149.74

MR 81.0582

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.72496

PM7_Total_Energy_ev -4501.91162

PM7_Electronic_Energy_ev -32359.9532

PM7_Dipole_Debye 2.81184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 323.75

PM7_COSMO_Volue_cubic_ang 397.31

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 8.795

PM7_Global_Hardness_ev 4.3975

PM7_Global_Softness_ev 0.2274019329164298

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.099375

PM7_Electrophilicity_ev 2.897936583285958

OPENEYE_Name (2~{R},3~{R})-2,3-dihydroxy-3-[3-(3-methylbut-2-enyl)-4-sulfooxy-phenyl]propanoic acid

SMILES c1cc(c(cc1C(C(C(=O)O)O)O)CC=C(C)C)OS(=O)(=O)O

Canonical_SMILES CC(=CCc1cc(ccc1OS(=O)(=O)O)[C@H]([C@H](C(=O)O)O)O)C

InChI 1/C14H18O8S/c1-8(2)3-4-9-7-10(12(15)13(16)14(17)18)5-6-11(9)22-23(19,20)21/h3,5-7,12-13,15-16H,4H2,1-2H3,(H,17,18)(H,19,20,21)/f/h17,19H

InChI_3D 1S/C14H18O8S/c1-8(2)3-4-9-7-10(12(15)13(16)14(17)18)5-6-11(9)22-23(19,20)21/h3,5-7,12-13,15-16H,4H2,1-2H3,(H,17,18)(H,19,20,21)/t12-,13-/m1/s1

AuxInfo 1/1/N:10,11,7,12,1,2,3,8,5,4,6,13,14,9,19,20,15,18,16,17,21,22,23/E:(1,2)(17,18)(19,20,21)/F:10,11,7,12,1,2,3,8,5,4,6,13,14,9,19,20,18,15,21,16,17,22,23/E:(1,2)(20,21)/CRV:23.6/rA:41cCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s8;s8;s5s7;s4;s9s13;d9;;;s9;s13;s14;;s6;d16d17s21s22;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s18;s19;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;3.467,1.995,0;0,-3,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,-1,0;0,-2,0;-.866,-3.5,0;-1.366,3.3944,0;-.366,5.1264,0;.866,-3.5,0;1,-1,0;-1,-2,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;-.5,-1,0;.5,-2,0;.866,-4,0;1.25,-1.433,0;-1.25,-2.433,0;-2.1651,4.5104,0;

Duplicates ChEBI187136_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187136_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187136_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187136_s0.sdf

Formula	C₁₄H₁₈O₈S
MW	346.35
InChIKey	YMXCSOFQJSOFRQ-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	1.9366
PSA	149.74
MR	81.0582
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.72496
PM7_Total_Energy_ev	-4501.91162
PM7_Electronic_Energy_ev	-32359.9532
PM7_Dipole_Debye	2.81184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	323.75
PM7_COSMO_Volue_cubic_ang	397.31
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	8.795
PM7_Global_Hardness_ev	4.3975
PM7_Global_Softness_ev	0.2274019329164298
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.099375
PM7_Electrophilicity_ev	2.897936583285958
OPENEYE_Name	(2~{R},3~{R})-2,3-dihydroxy-3-[3-(3-methylbut-2-enyl)-4-sulfooxy-phenyl]propanoic acid
SMILES	c1cc(c(cc1C(C(C(=O)O)O)O)CC=C(C)C)OS(=O)(=O)O
Canonical_SMILES	CC(=CCc1cc(ccc1OS(=O)(=O)O)[C@H]([C@H](C(=O)O)O)O)C
InChI	1/C14H18O8S/c1-8(2)3-4-9-7-10(12(15)13(16)14(17)18)5-6-11(9)22-23(19,20)21/h3,5-7,12-13,15-16H,4H2,1-2H3,(H,17,18)(H,19,20,21)/f/h17,19H
InChI_3D	1S/C14H18O8S/c1-8(2)3-4-9-7-10(12(15)13(16)14(17)18)5-6-11(9)22-23(19,20)21/h3,5-7,12-13,15-16H,4H2,1-2H3,(H,17,18)(H,19,20,21)/t12-,13-/m1/s1
AuxInfo	1/1/N:10,11,7,12,1,2,3,8,5,4,6,13,14,9,19,20,15,18,16,17,21,22,23/E:(1,2)(17,18)(19,20,21)/F:10,11,7,12,1,2,3,8,5,4,6,13,14,9,19,20,18,15,21,16,17,22,23/E:(1,2)(20,21)/CRV:23.6/rA:41cCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s8;s8;s5s7;s4;s9s13;d9;;;s9;s13;s14;;s6;d16d17s21s22;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s18;s19;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;3.467,1.995,0;0,-3,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,-1,0;0,-2,0;-.866,-3.5,0;-1.366,3.3944,0;-.366,5.1264,0;.866,-3.5,0;1,-1,0;-1,-2,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;-.5,-1,0;.5,-2,0;.866,-4,0;1.25,-1.433,0;-1.25,-2.433,0;-2.1651,4.5104,0;
Duplicates	ChEBI187136_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187136_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187136_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187136_s0.sdf