CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188381_s0 (102710)

Formula C₁₅H₁₄O₈S

MW 354.33

InChIKey QWOHADMUCKBAHX-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 2.3628

PSA 141.9

MR 81.9466

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.35836

PM7_Total_Energy_ev -4570.21516

PM7_Electronic_Energy_ev -33066.29825

PM7_Dipole_Debye 5.66844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.824

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 319.95

PM7_COSMO_Volue_cubic_ang 366.59

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 9.824

PM7_Energy_Gap_ev 9.163

PM7_Global_Hardness_ev 4.5815

PM7_Global_Softness_ev 0.21826912583215105

PM7_Chemical_Potential_ev -5.2425

PM7_Electronigativity_ev 5.2425

PM7_Back_Donation_Energy_ev -1.145375

PM7_Electrophilicity_ev 2.9994331823638545

OPENEYE_Name [(2~{R},3~{R})-2-benzyl-2,4,6-trihydroxy-3~{H}-benzofuran-3-yl] hydrogen sulfate

SMILES c1ccc(cc1)CC2(C(c3c(cc(cc3O)O)O2)OS(=O)(=O)O)O

Canonical_SMILES Oc1cc2O[C@]([C@@H](c2c(c1)O)OS(=O)(=O)O)(O)Cc1ccccc1

InChI 1/C15H14O8S/c16-10-6-11(17)13-12(7-10)22-15(18,14(13)23-24(19,20)21)8-9-4-2-1-3-5-9/h1-7,14,16-18H,8H2,(H,19,20,21)/f/h19H

InChI_3D 1S/C15H14O8S/c16-10-6-11(17)13-12(7-10)22-15(18,14(13)23-24(19,20)21)8-9-4-2-1-3-5-9/h1-7,14,16-18H,8H2,(H,19,20,21)/t14-,15-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,15,9,11,12,10,8,13,14,19,20,21,16,17,22,18,23,24/E:(2,3)(4,5)(19,20,21)/F:1,2,3,4,5,7,6,15,9,11,12,10,8,13,14,19,20,21,22,16,17,18,23,24/E:(2,3)(4,5)(20,21)/CRV:24.6/rA:38cCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s13;s9s14;;;s10s14;s11;s12;s14;;s13;d16d17s22s23;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s19;s20;s21;s22;/rC:6.8232,3.6879,0;7.034,2.7104,0;5.873,3.9996,0;6.2871,2.0377,0;5.126,3.327,0;.868,1.5138,0;;1.736,-.0012,0;5.3293,2.3426,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;3.2858,.5023,0;4.5862,1.6734,0;5.5754,-.8216,0;4.5753,-2.5536,0;2.6938,1.3169,0;-.8675,1.5032,0;.8675,-1.4978,0;4.029,-.1668,0;5.9413,-2.1876,0;4.2093,-1.1876,0;5.0753,-1.6876,0;7.1948,4.0225,0;7.5098,2.5566,0;5.7697,4.4888,0;6.3925,1.5489,0;4.651,3.4828,0;.868,2.0138,0;-.4327,-.2506,0;2.4904,-.7693,0;4.9208,1.3018,0;4.2516,2.0449,0;-1.2998,1.252,0;1.3004,-1.748,0;4.5045,-.0123,0;6.3743,-1.9376,0;

Duplicates ChEBI188381_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188381_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188381_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188381_s0.sdf

Formula	C₁₅H₁₄O₈S
MW	354.33
InChIKey	QWOHADMUCKBAHX-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	2.3628
PSA	141.9
MR	81.9466
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.35836
PM7_Total_Energy_ev	-4570.21516
PM7_Electronic_Energy_ev	-33066.29825
PM7_Dipole_Debye	5.66844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.824
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	319.95
PM7_COSMO_Volue_cubic_ang	366.59
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	9.824
PM7_Energy_Gap_ev	9.163
PM7_Global_Hardness_ev	4.5815
PM7_Global_Softness_ev	0.21826912583215105
PM7_Chemical_Potential_ev	-5.2425
PM7_Electronigativity_ev	5.2425
PM7_Back_Donation_Energy_ev	-1.145375
PM7_Electrophilicity_ev	2.9994331823638545
OPENEYE_Name	[(2~{R},3~{R})-2-benzyl-2,4,6-trihydroxy-3~{H}-benzofuran-3-yl] hydrogen sulfate
SMILES	c1ccc(cc1)CC2(C(c3c(cc(cc3O)O)O2)OS(=O)(=O)O)O
Canonical_SMILES	Oc1cc2O[C@]([C@@H](c2c(c1)O)OS(=O)(=O)O)(O)Cc1ccccc1
InChI	1/C15H14O8S/c16-10-6-11(17)13-12(7-10)22-15(18,14(13)23-24(19,20)21)8-9-4-2-1-3-5-9/h1-7,14,16-18H,8H2,(H,19,20,21)/f/h19H
InChI_3D	1S/C15H14O8S/c16-10-6-11(17)13-12(7-10)22-15(18,14(13)23-24(19,20)21)8-9-4-2-1-3-5-9/h1-7,14,16-18H,8H2,(H,19,20,21)/t14-,15-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,15,9,11,12,10,8,13,14,19,20,21,16,17,22,18,23,24/E:(2,3)(4,5)(19,20,21)/F:1,2,3,4,5,7,6,15,9,11,12,10,8,13,14,19,20,21,22,16,17,18,23,24/E:(2,3)(4,5)(20,21)/CRV:24.6/rA:38cCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s13;s9s14;;;s10s14;s11;s12;s14;;s13;d16d17s22s23;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s19;s20;s21;s22;/rC:6.8232,3.6879,0;7.034,2.7104,0;5.873,3.9996,0;6.2871,2.0377,0;5.126,3.327,0;.868,1.5138,0;;1.736,-.0012,0;5.3293,2.3426,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;3.2858,.5023,0;4.5862,1.6734,0;5.5754,-.8216,0;4.5753,-2.5536,0;2.6938,1.3169,0;-.8675,1.5032,0;.8675,-1.4978,0;4.029,-.1668,0;5.9413,-2.1876,0;4.2093,-1.1876,0;5.0753,-1.6876,0;7.1948,4.0225,0;7.5098,2.5566,0;5.7697,4.4888,0;6.3925,1.5489,0;4.651,3.4828,0;.868,2.0138,0;-.4327,-.2506,0;2.4904,-.7693,0;4.9208,1.3018,0;4.2516,2.0449,0;-1.2998,1.252,0;1.3004,-1.748,0;4.5045,-.0123,0;6.3743,-1.9376,0;
Duplicates	ChEBI188381_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188381_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188381_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188381_s0.sdf