CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189730 (103876)

Formula C₁₆H₁₄O₉S

MW 382.34

InChIKey SKHOIXCPISQFMS-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 3.0753

PSA 147.97

MR 88.2603

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.07578

PM7_Total_Energy_ev -4988.0044

PM7_Electronic_Energy_ev -34971.87176

PM7_Dipole_Debye 3.23667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 353.47

PM7_COSMO_Volue_cubic_ang 386.57

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.10404543470126

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

SMILES c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)OS(=O)(=O)O)O2)O)OC

Canonical_SMILES COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OS(=O)(=O)O

InChI 1/C16H14O9S/c1-23-13-3-2-8(4-10(13)17)14-7-12(19)16-11(18)5-9(6-15(16)24-14)25-26(20,21)22/h2-6,14,17-18H,7H2,1H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C16H14O9S/c1-23-13-3-2-8(4-10(13)17)14-7-12(19)16-11(18)5-9(6-15(16)24-14)25-26(20,21)22/h2-6,14,17-18H,7H2,1H3,(H,20,21,22)/t14-/m0/s1

AuxInfo 1/1/N:16,1,2,3,5,4,14,7,11,10,12,13,9,15,8,6,21,22,17,18,19,23,24,20,25,26/E:(20,21,22)/F:16,1,2,3,5,4,14,7,11,10,12,13,9,15,8,6,21,22,17,23,18,19,24,20,25,26/E:(21,22)/CRV:26.6/rA:40cCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7s14;;d13;;;s8s15;s10;s12;;s9s16;s11;d18d19s23s25;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s21;s22;s23;/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;3.4761,-.0036,0;3.4774,1.0034,0;4.2092,5.5297,0;2.5998,-1.5032,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;6.1476,3.23,0;.8675,-1.4978,0;-3.2472,.871,0;4.8533,4.7648,0;-1.5182,1.8762,0;-2.3827,1.3736,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;6.3192,3.6996,0;1.3004,-1.748,0;-3.2457,.371,0;

Duplicates ChEBI189730

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189730.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189730.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189730.sdf

Formula	C₁₆H₁₄O₉S
MW	382.34
InChIKey	SKHOIXCPISQFMS-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	3.0753
PSA	147.97
MR	88.2603
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.07578
PM7_Total_Energy_ev	-4988.0044
PM7_Electronic_Energy_ev	-34971.87176
PM7_Dipole_Debye	3.23667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	353.47
PM7_COSMO_Volue_cubic_ang	386.57
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.10404543470126
OPENEYE_Name	[(2~{S})-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-4-oxo-chroman-7-yl] hydrogen sulfate
SMILES	c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)OS(=O)(=O)O)O2)O)OC
Canonical_SMILES	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OS(=O)(=O)O
InChI	1/C16H14O9S/c1-23-13-3-2-8(4-10(13)17)14-7-12(19)16-11(18)5-9(6-15(16)24-14)25-26(20,21)22/h2-6,14,17-18H,7H2,1H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C16H14O9S/c1-23-13-3-2-8(4-10(13)17)14-7-12(19)16-11(18)5-9(6-15(16)24-14)25-26(20,21)22/h2-6,14,17-18H,7H2,1H3,(H,20,21,22)/t14-/m0/s1
AuxInfo	1/1/N:16,1,2,3,5,4,14,7,11,10,12,13,9,15,8,6,21,22,17,18,19,23,24,20,25,26/E:(20,21,22)/F:16,1,2,3,5,4,14,7,11,10,12,13,9,15,8,6,21,22,17,23,18,19,24,20,25,26/E:(21,22)/CRV:26.6/rA:40cCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7s14;;d13;;;s8s15;s10;s12;;s9s16;s11;d18d19s23s25;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s21;s22;s23;/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;3.4761,-.0036,0;3.4774,1.0034,0;4.2092,5.5297,0;2.5998,-1.5032,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;6.1476,3.23,0;.8675,-1.4978,0;-3.2472,.871,0;4.8533,4.7648,0;-1.5182,1.8762,0;-2.3827,1.3736,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;6.3192,3.6996,0;1.3004,-1.748,0;-3.2457,.371,0;
Duplicates	ChEBI189730
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189730.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189730.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189730.sdf