CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193325_s0 (106679)

Formula C₁₆H₁₄O₁₁S

MW 414.34

InChIKey GJHHNPMKDKTDHL-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.64

logP 2.1028

PSA 188.43

MR 91.7063

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.74592

PM7_Total_Energy_ev -5577.92026

PM7_Electronic_Energy_ev -42281.92583

PM7_Dipole_Debye 7.66981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 352.48

PM7_COSMO_Volue_cubic_ang 409.84

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 3.3264729343825357

OPENEYE_Name [(2~{S},3~{S})-5,6,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chroman-3-yl] hydrogen sulfate

SMILES c1cc(c(cc1C2C(C(=O)c3c(cc(c(c3O)O)O)O2)OS(=O)(=O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(O)c(c(c2C(=O)[C@H]1OS(=O)(=O)O)O)O

InChI 1/C16H14O11S/c1-25-9-4-6(2-3-7(9)17)15-16(27-28(22,23)24)14(21)11-10(26-15)5-8(18)12(19)13(11)20/h2-5,15-20H,1H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C16H14O11S/c1-25-9-4-6(2-3-7(9)17)15-16(27-28(22,23)24)14(21)11-10(26-15)5-8(18)12(19)13(11)20/h2-5,15-20H,1H3,(H,22,23,24)/t15-,16+/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,6,8,10,9,7,5,12,11,13,14,15,21,22,24,23,17,18,19,25,26,20,27,28/E:(22,23,24)/F:16,1,2,3,4,6,8,10,9,7,5,12,11,13,14,15,21,22,24,23,17,25,18,19,26,20,27,28/E:(23,24)/CRV:28.6/rA:42cCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;s5;s6;s13s14;;d13;;;s7s14;s8;s10;s11;s12;;s9s16;s15;d18d19s25s27;s1;s2;s3;s4;s14;s15;s16;s16;s16;s21;s22;s23;s24;s25;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;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;2.5998,-1.5032,0;5.3493,-2.2516,0;3.4678,-2.9298,0;2.6052,1.5109,0;4.8533,4.7648,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;4.7476,-3.5315,0;6.1476,3.23,0;4.0695,-1.6499,0;4.4085,-2.5907,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;3.9687,.0821,0;6.0212,4.3408,0;6.9604,3.9977,0;6.6624,4.6389,0;4.5313,5.1473,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;5.2397,-3.6198,0;

Duplicates ChEBI193325_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193325_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193325_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193325_s0.sdf

Formula	C₁₆H₁₄O₁₁S
MW	414.34
InChIKey	GJHHNPMKDKTDHL-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.64
logP	2.1028
PSA	188.43
MR	91.7063
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.74592
PM7_Total_Energy_ev	-5577.92026
PM7_Electronic_Energy_ev	-42281.92583
PM7_Dipole_Debye	7.66981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	352.48
PM7_COSMO_Volue_cubic_ang	409.84
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	3.3264729343825357
OPENEYE_Name	[(2~{S},3~{S})-5,6,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chroman-3-yl] hydrogen sulfate
SMILES	c1cc(c(cc1C2C(C(=O)c3c(cc(c(c3O)O)O)O2)OS(=O)(=O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)[C@@H]1Oc2cc(O)c(c(c2C(=O)[C@H]1OS(=O)(=O)O)O)O
InChI	1/C16H14O11S/c1-25-9-4-6(2-3-7(9)17)15-16(27-28(22,23)24)14(21)11-10(26-15)5-8(18)12(19)13(11)20/h2-5,15-20H,1H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C16H14O11S/c1-25-9-4-6(2-3-7(9)17)15-16(27-28(22,23)24)14(21)11-10(26-15)5-8(18)12(19)13(11)20/h2-5,15-20H,1H3,(H,22,23,24)/t15-,16+/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,6,8,10,9,7,5,12,11,13,14,15,21,22,24,23,17,18,19,25,26,20,27,28/E:(22,23,24)/F:16,1,2,3,4,6,8,10,9,7,5,12,11,13,14,15,21,22,24,23,17,25,18,19,26,20,27,28/E:(23,24)/CRV:28.6/rA:42cCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;s5;s6;s13s14;;d13;;;s7s14;s8;s10;s11;s12;;s9s16;s15;d18d19s25s27;s1;s2;s3;s4;s14;s15;s16;s16;s16;s21;s22;s23;s24;s25;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;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;2.5998,-1.5032,0;5.3493,-2.2516,0;3.4678,-2.9298,0;2.6052,1.5109,0;4.8533,4.7648,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;4.7476,-3.5315,0;6.1476,3.23,0;4.0695,-1.6499,0;4.4085,-2.5907,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;3.9687,.0821,0;6.0212,4.3408,0;6.9604,3.9977,0;6.6624,4.6389,0;4.5313,5.1473,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;5.2397,-3.6198,0;
Duplicates	ChEBI193325_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193325_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193325_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193325_s0.sdf