CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190759_s0 (104654)

Formula C₁₇H₂₀O₉S

MW 400.4

InChIKey MABCBWFVVOJMNL-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 2

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 -0.26

logP 2.9243

PSA 151.88

MR 95.6726

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.43201

PM7_Total_Energy_ev -5192.48202

PM7_Electronic_Energy_ev -40227.16858

PM7_Dipole_Debye 5.88374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 370.51

PM7_COSMO_Volue_cubic_ang 432.83

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 3.1431292215568862

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

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

Canonical_SMILES CC[C@H](c1cc(=O)oc2c1c(O)cc1c2C[C@H](O1)C(O)(C)C)OS(=O)(=O)O

InChI 1/C17H20O9S/c1-4-11(26-27(21,22)23)8-6-14(19)25-16-9-5-13(17(2,3)20)24-12(9)7-10(18)15(8)16/h6-7,11,13,18,20H,4-5H2,1-3H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C17H20O9S/c1-4-11(26-27(21,22)23)8-6-14(19)25-16-9-5-13(17(2,3)20)24-12(9)7-10(18)15(8)16/h6-7,11,13,18,20H,4-5H2,1-3H3,(H,21,22,23)/t11-,13+/m1/s1

AuxInfo 1/1/N:12,13,14,15,10,7,1,8,3,6,16,4,11,9,2,5,17,23,18,24,19,20,25,22,21,26,27/E:(2,3)(21,22,23)/F:12,13,14,15,10,7,1,8,3,6,16,4,11,9,2,5,17,23,18,24,25,19,20,22,21,26,27/E:(2,3)(22,23)/CRV:27.6/rA:47cCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;s2d7;s7;s3;s10;;;;s12;s8s15;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;.8673,-2.4978,0;.8676,-1.4978,0;3.4586,4.3128,0;-.8675,1.5031,0;-1.1321,-.4972,0;-1.1327,-2.4972,0;.8679,1.5134,0;4.224,1.6775,0;2.6037,-1.4989,0;2.4798,4.108,0;-2.1324,-1.4968,0;-.1324,-1.4975,0;-1.1324,-1.4972,0;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;.3673,-2.4976,0;1.3673,-2.498,0;1.3676,-1.498,0;3.0367,-1.749,0;2.1464,4.4806,0;-2.3823,-1.0637,0;

Duplicates ChEBI190759_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190759_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190759_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190759_s0.sdf

Formula	C₁₇H₂₀O₉S
MW	400.4
InChIKey	MABCBWFVVOJMNL-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	2
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	-0.26
logP	2.9243
PSA	151.88
MR	95.6726
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.43201
PM7_Total_Energy_ev	-5192.48202
PM7_Electronic_Energy_ev	-40227.16858
PM7_Dipole_Debye	5.88374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	370.51
PM7_COSMO_Volue_cubic_ang	432.83
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	3.1431292215568862
OPENEYE_Name	[(1~{R})-1-[(8~{S})-5-hydroxy-8-(1-hydroxy-1-methyl-ethyl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-4-yl]propyl] hydrogen sulfate
SMILES	c1c2c(c3c(c1O)c(cc(=O)o3)C(CC)OS(=O)(=O)O)CC(O2)C(C)(C)O
Canonical_SMILES	CC[C@H](c1cc(=O)oc2c1c(O)cc1c2C[C@H](O1)C(O)(C)C)OS(=O)(=O)O
InChI	1/C17H20O9S/c1-4-11(26-27(21,22)23)8-6-14(19)25-16-9-5-13(17(2,3)20)24-12(9)7-10(18)15(8)16/h6-7,11,13,18,20H,4-5H2,1-3H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C17H20O9S/c1-4-11(26-27(21,22)23)8-6-14(19)25-16-9-5-13(17(2,3)20)24-12(9)7-10(18)15(8)16/h6-7,11,13,18,20H,4-5H2,1-3H3,(H,21,22,23)/t11-,13+/m1/s1
AuxInfo	1/1/N:12,13,14,15,10,7,1,8,3,6,16,4,11,9,2,5,17,23,18,24,19,20,25,22,21,26,27/E:(2,3)(21,22,23)/F:12,13,14,15,10,7,1,8,3,6,16,4,11,9,2,5,17,23,18,24,25,19,20,22,21,26,27/E:(2,3)(22,23)/CRV:27.6/rA:47cCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;s2d7;s7;s3;s10;;;;s12;s8s15;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;.8673,-2.4978,0;.8676,-1.4978,0;3.4586,4.3128,0;-.8675,1.5031,0;-1.1321,-.4972,0;-1.1327,-2.4972,0;.8679,1.5134,0;4.224,1.6775,0;2.6037,-1.4989,0;2.4798,4.108,0;-2.1324,-1.4968,0;-.1324,-1.4975,0;-1.1324,-1.4972,0;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;.3673,-2.4976,0;1.3673,-2.498,0;1.3676,-1.498,0;3.0367,-1.749,0;2.1464,4.4806,0;-2.3823,-1.0637,0;
Duplicates	ChEBI190759_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190759_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190759_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190759_s0.sdf