CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187217_s0 (101659)

Formula C₁₆H₁₅O₇S

MW 351.35

InChIKey JENKBLJXTTYNTJ-HWJGMSNRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 2.5898

PSA 135.66

MR 85.9521

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.60187

PM7_Total_Energy_ev -4412.40784

PM7_Electronic_Energy_ev -30660.37414

PM7_Dipole_Debye 12.62593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.295

PM7_LUMO_Energy_ev 2.202

PM7_COSMO_Area_square_ang 337.72

PM7_COSMO_Volue_cubic_ang 374.72

PM7_Electron_Affinity_ev -2.202

PM7_Ionization_Energy_ev 4.295

PM7_Energy_Gap_ev 6.497

PM7_Global_Hardness_ev 3.2485

PM7_Global_Softness_ev 0.3078343851008158

PM7_Chemical_Potential_ev -1.0465

PM7_Electronigativity_ev 1.0465

PM7_Back_Donation_Energy_ev -0.812125

PM7_Electrophilicity_ev 0.16856429890718794

OPENEYE_Name (2~{R},3~{S})-3-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(~{R})-hydroxysulfinyl]chroman-5-olate

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3O2)S(=O)O)[O-])O)O)OC

Canonical_SMILES COc1ccc(cc1O)[C@H]1Oc2cc(cc(c2C[C@@H]1O)O)[S@](=O)O

InChI 1/C16H16O7S/c1-22-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(24(20)21)6-15(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)/p-1/fC16H15O7S/h17h,20H/q-1

InChI_3D 1S/C16H16O7S/c1-22-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(24(20)21)6-15(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)/t13-,16+/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,13,6,12,7,8,11,15,10,9,14,17,20,21,18,22,23,19,24/E:(20,21)/F:16,1,2,3,4,5,13,6,12,7,8,11,15,10,9,14,17,20,21,22,18,23,19,24/rA:39cCCCCCCCCCCCCCCCCO-OOOOOOSHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s5d7;s2;s3d10;s4d5;s7;s6;s13s14;;s8;;s9s14;s11;s15;;s10s16;s12d18s22;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s20;s21;s22;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.8378,4.9401,0;.8675,-1.4978,0;-1.732,1.0005,0;2.6052,1.5109,0;6.1476,3.23,0;5.2002,.2965,0;-.8705,2.5031,0;4.8533,4.7648,0;-.8675,1.5031,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;5.9255,4.4479,0;6.3301,5.0278,0;5.7501,5.4324,0;6.4685,2.8466,0;5.5207,-.0873,0;-1.3043,2.7518,0;

Duplicates ChEBI187217_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187217_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187217_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187217_s0.sdf

Formula	C₁₆H₁₅O₇S
MW	351.35
InChIKey	JENKBLJXTTYNTJ-HWJGMSNRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	2.5898
PSA	135.66
MR	85.9521
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.60187
PM7_Total_Energy_ev	-4412.40784
PM7_Electronic_Energy_ev	-30660.37414
PM7_Dipole_Debye	12.62593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.295
PM7_LUMO_Energy_ev	2.202
PM7_COSMO_Area_square_ang	337.72
PM7_COSMO_Volue_cubic_ang	374.72
PM7_Electron_Affinity_ev	-2.202
PM7_Ionization_Energy_ev	4.295
PM7_Energy_Gap_ev	6.497
PM7_Global_Hardness_ev	3.2485
PM7_Global_Softness_ev	0.3078343851008158
PM7_Chemical_Potential_ev	-1.0465
PM7_Electronigativity_ev	1.0465
PM7_Back_Donation_Energy_ev	-0.812125
PM7_Electrophilicity_ev	0.16856429890718794
OPENEYE_Name	(2~{R},3~{S})-3-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(~{R})-hydroxysulfinyl]chroman-5-olate
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3O2)S(=O)O)[O-])O)O)OC
Canonical_SMILES	COc1ccc(cc1O)[C@H]1Oc2cc(cc(c2C[C@@H]1O)O)[S@](=O)O
InChI	1/C16H16O7S/c1-22-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(24(20)21)6-15(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)/p-1/fC16H15O7S/h17h,20H/q-1
InChI_3D	1S/C16H16O7S/c1-22-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(24(20)21)6-15(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)/t13-,16+/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,13,6,12,7,8,11,15,10,9,14,17,20,21,18,22,23,19,24/E:(20,21)/F:16,1,2,3,4,5,13,6,12,7,8,11,15,10,9,14,17,20,21,22,18,23,19,24/rA:39cCCCCCCCCCCCCCCCCO-OOOOOOSHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s5d7;s2;s3d10;s4d5;s7;s6;s13s14;;s8;;s9s14;s11;s15;;s10s16;s12d18s22;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s20;s21;s22;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.8378,4.9401,0;.8675,-1.4978,0;-1.732,1.0005,0;2.6052,1.5109,0;6.1476,3.23,0;5.2002,.2965,0;-.8705,2.5031,0;4.8533,4.7648,0;-.8675,1.5031,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;5.9255,4.4479,0;6.3301,5.0278,0;5.7501,5.4324,0;6.4685,2.8466,0;5.5207,-.0873,0;-1.3043,2.7518,0;
Duplicates	ChEBI187217_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187217_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187217_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187217_s0.sdf