CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193488_s0 (106820)

Formula C₁₇H₂₀O₉S

MW 400.4

InChIKey PGWOBMDSSLMHLR-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 2.4042

PSA 151.88

MR 95.6726

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.71348

PM7_Total_Energy_ev -5192.73959

PM7_Electronic_Energy_ev -40151.34969

PM7_Dipole_Debye 2.74161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 368.56

PM7_COSMO_Volue_cubic_ang 429.05

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 2.9968880507662834

OPENEYE_Name [(1~{R})-2-[(8~{S})-5-hydroxy-8-(1-hydroxy-1-methyl-ethyl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-4-yl]-1-methyl-ethyl] hydrogen sulfate

SMILES c1c2c(c3c(c1O)c(cc(=O)o3)CC(C)OS(=O)(=O)O)CC(O2)C(C)(C)O

Canonical_SMILES C[C@@H](OS(=O)(=O)O)Cc1cc(=O)oc2c1c(O)cc1c2C[C@H](O1)C(O)(C)C

InChI 1/C17H20O9S/c1-8(26-27(21,22)23)4-9-5-14(19)25-16-10-6-13(17(2,3)20)24-12(10)7-11(18)15(9)16/h5,7-8,13,18,20H,4,6H2,1-3H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C17H20O9S/c1-8(26-27(21,22)23)4-9-5-14(19)25-16-10-6-13(17(2,3)20)24-12(10)7-11(18)15(9)16/h5,7-8,13,18,20H,4,6H2,1-3H3,(H,21,22,23)/t8-,13+/m1/s1

AuxInfo 1/1/N:12,13,14,15,7,10,1,16,8,3,6,4,11,9,2,5,17,23,18,24,19,20,25,22,21,26,27/E:(2,3)(21,22,23)/F:12,13,14,15,7,10,1,16,8,3,6,4,11,9,2,5,17,23,18,24,25,19,20,22,21,26,27/E:(2,3)(22,23)/CRV:27.6/rA:47cCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;s2d7;s7;s3;s10;;;;s8;s12s15;s11s13s14;d9;;;s5s9;s4s11;s6;s17;;s16;d19d20s25s26;s1;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s23;s24;s25;/rC:3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6038,-.4989,0;;.8679,-.4978,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;.8669,-3.4978,0;4.4374,4.5176,0;3.2538,5.2916,0;.8676,-1.4978,0;.8673,-2.4978,0;3.4586,4.3128,0;-.8675,1.5031,0;-1.1331,-3.4972,0;-1.1324,-1.4972,0;.8679,1.5134,0;4.224,1.6775,0;2.6037,-1.4989,0;2.4798,4.108,0;-2.1327,-2.4968,0;-.1327,-2.4975,0;-1.1327,-2.4972,0;3.9079,-.2477,0;-.4327,-.2506,0;2.3169,2.5515,0;2.8156,2.9976,0;4.293,2.7529,0;1.3669,-3.498,0;.3669,-3.4976,0;.8668,-3.9978,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;3.7432,5.394,0;3.1513,5.781,0;2.7644,5.1892,0;.3676,-1.4976,0;1.3676,-1.498,0;1.3673,-2.498,0;3.0367,-1.749,0;2.1464,4.4806,0;-2.3829,-2.9298,0;

Duplicates ChEBI193488_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193488_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193488_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193488_s0.sdf

Formula	C₁₇H₂₀O₉S
MW	400.4
InChIKey	PGWOBMDSSLMHLR-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	2.4042
PSA	151.88
MR	95.6726
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.71348
PM7_Total_Energy_ev	-5192.73959
PM7_Electronic_Energy_ev	-40151.34969
PM7_Dipole_Debye	2.74161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	368.56
PM7_COSMO_Volue_cubic_ang	429.05
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	2.9968880507662834
OPENEYE_Name	[(1~{R})-2-[(8~{S})-5-hydroxy-8-(1-hydroxy-1-methyl-ethyl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-4-yl]-1-methyl-ethyl] hydrogen sulfate
SMILES	c1c2c(c3c(c1O)c(cc(=O)o3)CC(C)OS(=O)(=O)O)CC(O2)C(C)(C)O
Canonical_SMILES	C[C@@H](OS(=O)(=O)O)Cc1cc(=O)oc2c1c(O)cc1c2C[C@H](O1)C(O)(C)C
InChI	1/C17H20O9S/c1-8(26-27(21,22)23)4-9-5-14(19)25-16-10-6-13(17(2,3)20)24-12(10)7-11(18)15(9)16/h5,7-8,13,18,20H,4,6H2,1-3H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C17H20O9S/c1-8(26-27(21,22)23)4-9-5-14(19)25-16-10-6-13(17(2,3)20)24-12(10)7-11(18)15(9)16/h5,7-8,13,18,20H,4,6H2,1-3H3,(H,21,22,23)/t8-,13+/m1/s1
AuxInfo	1/1/N:12,13,14,15,7,10,1,16,8,3,6,4,11,9,2,5,17,23,18,24,19,20,25,22,21,26,27/E:(2,3)(21,22,23)/F:12,13,14,15,7,10,1,16,8,3,6,4,11,9,2,5,17,23,18,24,25,19,20,22,21,26,27/E:(2,3)(22,23)/CRV:27.6/rA:47cCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;s2d7;s7;s3;s10;;;;s8;s12s15;s11s13s14;d9;;;s5s9;s4s11;s6;s17;;s16;d19d20s25s26;s1;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s23;s24;s25;/rC:3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6038,-.4989,0;;.8679,-.4978,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;.8669,-3.4978,0;4.4374,4.5176,0;3.2538,5.2916,0;.8676,-1.4978,0;.8673,-2.4978,0;3.4586,4.3128,0;-.8675,1.5031,0;-1.1331,-3.4972,0;-1.1324,-1.4972,0;.8679,1.5134,0;4.224,1.6775,0;2.6037,-1.4989,0;2.4798,4.108,0;-2.1327,-2.4968,0;-.1327,-2.4975,0;-1.1327,-2.4972,0;3.9079,-.2477,0;-.4327,-.2506,0;2.3169,2.5515,0;2.8156,2.9976,0;4.293,2.7529,0;1.3669,-3.498,0;.3669,-3.4976,0;.8668,-3.9978,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;3.7432,5.394,0;3.1513,5.781,0;2.7644,5.1892,0;.3676,-1.4976,0;1.3676,-1.498,0;1.3673,-2.498,0;3.0367,-1.749,0;2.1464,4.4806,0;-2.3829,-2.9298,0;
Duplicates	ChEBI193488_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193488_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193488_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193488_s0.sdf