CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188428_s0 (102754)

Formula C₁₆H₁₅O₇S

MW 351.35

InChIKey XZLXLDIIKCIORP-OAXONURGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 2.8191

PSA 124.66

MR 86.2911

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.55235

PM7_Total_Energy_ev -4412.53822

PM7_Electronic_Energy_ev -30788.87758

PM7_Dipole_Debye 9.25287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.347

PM7_LUMO_Energy_ev 2.326

PM7_COSMO_Area_square_ang 343.05

PM7_COSMO_Volue_cubic_ang 375.74

PM7_Electron_Affinity_ev -2.326

PM7_Ionization_Energy_ev 4.347

PM7_Energy_Gap_ev 6.673

PM7_Global_Hardness_ev 3.3365

PM7_Global_Softness_ev 0.2997152704930316

PM7_Chemical_Potential_ev -1.0105

PM7_Electronigativity_ev 1.0105

PM7_Back_Donation_Energy_ev -0.834125

PM7_Electrophilicity_ev 0.15302116739097857

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

SMILES c1cc(cc(c1)OC)C2C(Cc3c(cc(cc3O2)OS(=O)O)[O-])O

Canonical_SMILES COc1cccc(c1)[C@H]1Oc2cc(O[S@](=O)O)cc(c2C[C@@H]1O)O

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

InChI_3D 1S/C16H16O7S/c1-21-10-4-2-3-9(5-10)16-14(18)8-12-13(17)6-11(23-24(19)20)7-15(12)22-16/h2-7,14,16-18H,8H2,1H3,(H,19,20)/t14-,16+/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,13,7,11,12,8,9,15,10,14,17,20,18,21,22,19,23,24/E:(19,20)/F:16,1,2,3,4,5,6,13,7,11,12,8,9,15,10,14,17,20,21,18,22,19,23,24/rA:39cCCCCCCCCCCCCCCCCO-OOOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d5s8;s6d8;d3s4;s5d6;s8;s7;s13s14;;s9;;s10s14;s15;;s11s16;s12;d18s21s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s20;s21;/rC:5.1556,3.0519,0;4.807,2.1146,0;4.5127,3.8246,0;3.179,2.7149,0;;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;3.5211,3.66,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.2274,5.367,0;.8675,-1.4978,0;-1.729,.0005,0;2.6052,1.5109,0;5.2002,.2965,0;-2.5996,1.4979,0;2.8815,4.4287,0;-.8675,1.5031,0;-1.732,1.0005,0;5.6485,3.136,0;5.1268,1.7303,0;4.687,4.2932,0;2.6865,2.6286,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;3.6965,5.194,0;2.7583,5.5399,0;3.4003,5.8361,0;5.5207,-.0873,0;-3.0318,1.2466,0;

Duplicates ChEBI188428_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188428_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188428_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188428_s0.sdf

Formula	C₁₆H₁₅O₇S
MW	351.35
InChIKey	XZLXLDIIKCIORP-OAXONURGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	2.8191
PSA	124.66
MR	86.2911
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.55235
PM7_Total_Energy_ev	-4412.53822
PM7_Electronic_Energy_ev	-30788.87758
PM7_Dipole_Debye	9.25287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.347
PM7_LUMO_Energy_ev	2.326
PM7_COSMO_Area_square_ang	343.05
PM7_COSMO_Volue_cubic_ang	375.74
PM7_Electron_Affinity_ev	-2.326
PM7_Ionization_Energy_ev	4.347
PM7_Energy_Gap_ev	6.673
PM7_Global_Hardness_ev	3.3365
PM7_Global_Softness_ev	0.2997152704930316
PM7_Chemical_Potential_ev	-1.0105
PM7_Electronigativity_ev	1.0105
PM7_Back_Donation_Energy_ev	-0.834125
PM7_Electrophilicity_ev	0.15302116739097857
OPENEYE_Name	(2~{R},3~{S})-3-hydroxy-7-[(~{R})-hydroxysulfinyl]oxy-2-(3-methoxyphenyl)chroman-5-olate
SMILES	c1cc(cc(c1)OC)C2C(Cc3c(cc(cc3O2)OS(=O)O)[O-])O
Canonical_SMILES	COc1cccc(c1)[C@H]1Oc2cc(O[S@](=O)O)cc(c2C[C@@H]1O)O
InChI	1/C16H16O7S/c1-21-10-4-2-3-9(5-10)16-14(18)8-12-13(17)6-11(23-24(19)20)7-15(12)22-16/h2-7,14,16-18H,8H2,1H3,(H,19,20)/p-1/fC16H15O7S/h17h,19H/q-1
InChI_3D	1S/C16H16O7S/c1-21-10-4-2-3-9(5-10)16-14(18)8-12-13(17)6-11(23-24(19)20)7-15(12)22-16/h2-7,14,16-18H,8H2,1H3,(H,19,20)/t14-,16+/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,13,7,11,12,8,9,15,10,14,17,20,18,21,22,19,23,24/E:(19,20)/F:16,1,2,3,4,5,6,13,7,11,12,8,9,15,10,14,17,20,21,18,22,19,23,24/rA:39cCCCCCCCCCCCCCCCCO-OOOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d5s8;s6d8;d3s4;s5d6;s8;s7;s13s14;;s9;;s10s14;s15;;s11s16;s12;d18s21s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s20;s21;/rC:5.1556,3.0519,0;4.807,2.1146,0;4.5127,3.8246,0;3.179,2.7149,0;;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;3.5211,3.66,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.2274,5.367,0;.8675,-1.4978,0;-1.729,.0005,0;2.6052,1.5109,0;5.2002,.2965,0;-2.5996,1.4979,0;2.8815,4.4287,0;-.8675,1.5031,0;-1.732,1.0005,0;5.6485,3.136,0;5.1268,1.7303,0;4.687,4.2932,0;2.6865,2.6286,0;-.4327,-.2506,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;3.6965,5.194,0;2.7583,5.5399,0;3.4003,5.8361,0;5.5207,-.0873,0;-3.0318,1.2466,0;
Duplicates	ChEBI188428_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188428_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188428_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188428_s0.sdf