CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183038_s0 (97921)

Formula C₁₅H₁₂O₈S

MW 352.32

InChIKey DMDXJFZTCCNVAL-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 2.683

PSA 138.74

MR 81.1683

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.51638

PM7_Total_Energy_ev -4542.96073

PM7_Electronic_Energy_ev -32360.39619

PM7_Dipole_Debye 7.54667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.809

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 307.78

PM7_COSMO_Volue_cubic_ang 357.32

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 9.809

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -5.3965

PM7_Electronigativity_ev 5.3965

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 3.299967393767705

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

SMILES c1ccc(cc1)C2C(C(=O)c3c(cc(cc3O)O)O2)OS(=O)(=O)O

Canonical_SMILES Oc1cc2O[C@@H](c3ccccc3)[C@@H](C(=O)c2c(c1)O)OS(=O)(=O)O

InChI 1/C15H12O8S/c16-9-6-10(17)12-11(7-9)22-14(8-4-2-1-3-5-8)15(13(12)18)23-24(19,20)21/h1-7,14-17H,(H,19,20,21)/f/h19H

InChI_3D 1S/C15H12O8S/c16-9-6-10(17)12-11(7-9)22-14(8-4-2-1-3-5-8)15(13(12)18)23-24(19,20)21/h1-7,14-17H,(H,19,20,21)/t14-,15+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,9,11,12,10,8,13,14,15,20,21,16,17,18,22,19,23,24/E:(2,3)(4,5)(19,20,21)/F:1,2,3,4,5,7,6,9,11,12,10,8,13,14,15,20,21,16,22,17,18,19,23,24/E:(2,3)(4,5)(20,21)/CRV:24.6/rA:36cCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s9;s13s14;d13;;;s10s14;s11;s12;;s15;d17d18s22s23;s1;s2;s3;s4;s5;s6;s7;s14;s15;s20;s21;s22;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;5.3493,-2.2516,0;3.4678,-2.9298,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.7476,-3.5315,0;4.0695,-1.6499,0;4.4085,-2.5907,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.9687,.0821,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.2397,-3.6198,0;

Duplicates ChEBI183038_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183038_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183038_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183038_s0.sdf

Formula	C₁₅H₁₂O₈S
MW	352.32
InChIKey	DMDXJFZTCCNVAL-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	2.683
PSA	138.74
MR	81.1683
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.51638
PM7_Total_Energy_ev	-4542.96073
PM7_Electronic_Energy_ev	-32360.39619
PM7_Dipole_Debye	7.54667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.809
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	307.78
PM7_COSMO_Volue_cubic_ang	357.32
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	9.809
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-5.3965
PM7_Electronigativity_ev	5.3965
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	3.299967393767705
OPENEYE_Name	[(2~{S},3~{S})-5,7-dihydroxy-4-oxo-2-phenyl-chroman-3-yl] hydrogen sulfate
SMILES	c1ccc(cc1)C2C(C(=O)c3c(cc(cc3O)O)O2)OS(=O)(=O)O
Canonical_SMILES	Oc1cc2O[C@@H](c3ccccc3)[C@@H](C(=O)c2c(c1)O)OS(=O)(=O)O
InChI	1/C15H12O8S/c16-9-6-10(17)12-11(7-9)22-14(8-4-2-1-3-5-8)15(13(12)18)23-24(19,20)21/h1-7,14-17H,(H,19,20,21)/f/h19H
InChI_3D	1S/C15H12O8S/c16-9-6-10(17)12-11(7-9)22-14(8-4-2-1-3-5-8)15(13(12)18)23-24(19,20)21/h1-7,14-17H,(H,19,20,21)/t14-,15+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,9,11,12,10,8,13,14,15,20,21,16,17,18,22,19,23,24/E:(2,3)(4,5)(19,20,21)/F:1,2,3,4,5,7,6,9,11,12,10,8,13,14,15,20,21,16,22,17,18,19,23,24/E:(2,3)(4,5)(20,21)/CRV:24.6/rA:36cCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s9;s13s14;d13;;;s10s14;s11;s12;;s15;d17d18s22s23;s1;s2;s3;s4;s5;s6;s7;s14;s15;s20;s21;s22;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;5.3493,-2.2516,0;3.4678,-2.9298,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.7476,-3.5315,0;4.0695,-1.6499,0;4.4085,-2.5907,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.9687,.0821,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.2397,-3.6198,0;
Duplicates	ChEBI183038_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183038_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183038_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183038_s0.sdf