CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179596_s0 (95562)

Formula C₁₆H₁₆O₈S

MW 368.36

InChIKey HWSSTYCNIRKMBH-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP 2.5247

PSA 144.89

MR 88.3141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.03458

PM7_Total_Energy_ev -4719.15969

PM7_Electronic_Energy_ev -33553.12543

PM7_Dipole_Debye 4.73414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 353.09

PM7_COSMO_Volue_cubic_ang 387.77

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.5103459203496845

OPENEYE_Name [(2~{R},3~{S})-3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chroman-7-yl] hydrogen sulfite

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3O)OS(=O)O)O2)O)OC)O

Canonical_SMILES COc1cc(ccc1O)[C@H]1Oc2cc(O[S@](=O)O)cc(c2C[C@@H]1O)O

InChI 1/C16H16O8S/c1-22-15-4-8(2-3-11(15)17)16-13(19)7-10-12(18)5-9(24-25(20)21)6-14(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H16O8S/c1-22-15-4-8(2-3-11(15)17)16-13(19)7-10-12(18)5-9(24-25(20)21)6-14(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)/t13-,16+/m0/s1

AuxInfo 1/1/N:16,1,2,3,5,4,13,6,11,7,9,12,15,8,10,14,19,20,21,17,22,23,18,24,25/E:(20,21)/F:16,1,2,3,5,4,13,6,11,7,9,12,15,8,10,14,19,20,21,22,17,23,18,24,25/rA:41cCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;;s8s14;s9;s12;s15;;s10s16;s11;d17s22s24;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s19;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;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;6.4908,4.1693,0;-1.729,.0005,0;2.6052,1.5109,0;4.8533,4.7648,0;.8675,-1.4978,0;5.2002,.2965,0;-2.5996,1.4979,0;6.1476,3.23,0;-.8675,1.5031,0;-1.732,1.0005,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;6.0212,4.3408,0;6.9604,3.9977,0;6.6624,4.6389,0;4.5313,5.1473,0;1.3004,-1.748,0;5.5207,-.0873,0;-3.0318,1.2466,0;

Duplicates ChEBI179596_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179596_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179596_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179596_s0.sdf

Formula	C₁₆H₁₆O₈S
MW	368.36
InChIKey	HWSSTYCNIRKMBH-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	2.5247
PSA	144.89
MR	88.3141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.03458
PM7_Total_Energy_ev	-4719.15969
PM7_Electronic_Energy_ev	-33553.12543
PM7_Dipole_Debye	4.73414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	353.09
PM7_COSMO_Volue_cubic_ang	387.77
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.5103459203496845
OPENEYE_Name	[(2~{R},3~{S})-3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chroman-7-yl] hydrogen sulfite
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3O)OS(=O)O)O2)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)[C@H]1Oc2cc(O[S@](=O)O)cc(c2C[C@@H]1O)O
InChI	1/C16H16O8S/c1-22-15-4-8(2-3-11(15)17)16-13(19)7-10-12(18)5-9(24-25(20)21)6-14(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H16O8S/c1-22-15-4-8(2-3-11(15)17)16-13(19)7-10-12(18)5-9(24-25(20)21)6-14(10)23-16/h2-6,13,16-19H,7H2,1H3,(H,20,21)/t13-,16+/m0/s1
AuxInfo	1/1/N:16,1,2,3,5,4,13,6,11,7,9,12,15,8,10,14,19,20,21,17,22,23,18,24,25/E:(20,21)/F:16,1,2,3,5,4,13,6,11,7,9,12,15,8,10,14,19,20,21,22,17,23,18,24,25/rA:41cCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;;s8s14;s9;s12;s15;;s10s16;s11;d17s22s24;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s19;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;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;6.4908,4.1693,0;-1.729,.0005,0;2.6052,1.5109,0;4.8533,4.7648,0;.8675,-1.4978,0;5.2002,.2965,0;-2.5996,1.4979,0;6.1476,3.23,0;-.8675,1.5031,0;-1.732,1.0005,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;6.0212,4.3408,0;6.9604,3.9977,0;6.6624,4.6389,0;4.5313,5.1473,0;1.3004,-1.748,0;5.5207,-.0873,0;-3.0318,1.2466,0;
Duplicates	ChEBI179596_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179596_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179596_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179596_s0.sdf