CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5406_s0 (2297)

Formula C₁₁H₂₀NO₁₀S₃

MW 422.46

InChIKey PHYYADMVYQURSX-YBPWHOMLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.29

logP -0.2424

PSA 236.07

MR 89.7835

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.49537

PM7_Total_Energy_ev -5291.66564

PM7_Electronic_Energy_ev -40848.80714

PM7_Dipole_Debye 4.89245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.149

PM7_LUMO_Energy_ev 1.803

PM7_COSMO_Area_square_ang 348.84

PM7_COSMO_Volue_cubic_ang 434.81

PM7_Electron_Affinity_ev -1.803

PM7_Ionization_Energy_ev 6.149

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -2.173

PM7_Electronigativity_ev 2.173

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 0.5938039486921529

OPENEYE_Name [(~{E})-[4-[(~{S})-methylsulfinyl]-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-butylidene]amino] sulfate

SMILES C(=NOS(=O)(=O)[O-])(CCCS(=O)C)SC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/CCC[S@@](=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/fC11H20NO10S3/q-1

InChI_3D 1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24+/m1/s1

AuxInfo 1/1/N:7,10,8,11,9,5,1,3,2,4,6,12,21,19,18,20,14,13,15,16,17,22,23,24,25/E:(18,19,20)/F:m/E:m/CRV:25.6/rA:45cCCCCCCCCCCCNO-OOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;w1;;;;;s5s6;s2;s3;s4;s9;s12;s1s6;s7s11d14;s13d15d16s22;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s18;s19;s20;s21;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.9418,7.1327,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8901,4.4875,0;3.2358,5.4258,0;2.8385,1.8422,0;5.1035,.4749,0;4.567,6.5339,0;3.6952,.6037,0;5.2323,1.8832,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;3.8239,2.012,0;1.2132,2.441,0;3.5816,6.3642,0;4.4637,1.2435,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.3261,7.4526,0;2.5575,6.8129,0;2.6219,7.517,0;3.0136,3.3763,0;2.0752,3.722,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.3593,4.3146,0;2.421,4.6603,0;3.705,5.253,0;2.7667,5.5987,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI5406_s0;ChEBI136435_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5406_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5406_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5406_s0.sdf

Formula	C₁₁H₂₀NO₁₀S₃
MW	422.46
InChIKey	PHYYADMVYQURSX-YBPWHOMLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.29
logP	-0.2424
PSA	236.07
MR	89.7835
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.49537
PM7_Total_Energy_ev	-5291.66564
PM7_Electronic_Energy_ev	-40848.80714
PM7_Dipole_Debye	4.89245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.149
PM7_LUMO_Energy_ev	1.803
PM7_COSMO_Area_square_ang	348.84
PM7_COSMO_Volue_cubic_ang	434.81
PM7_Electron_Affinity_ev	-1.803
PM7_Ionization_Energy_ev	6.149
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-2.173
PM7_Electronigativity_ev	2.173
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	0.5938039486921529
OPENEYE_Name	[(~{E})-[4-[(~{S})-methylsulfinyl]-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-butylidene]amino] sulfate
SMILES	C(=NOS(=O)(=O)[O-])(CCCS(=O)C)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/CCC[S@@](=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/fC11H20NO10S3/q-1
InChI_3D	1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24+/m1/s1
AuxInfo	1/1/N:7,10,8,11,9,5,1,3,2,4,6,12,21,19,18,20,14,13,15,16,17,22,23,24,25/E:(18,19,20)/F:m/E:m/CRV:25.6/rA:45cCCCCCCCCCCCNO-OOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;w1;;;;;s5s6;s2;s3;s4;s9;s12;s1s6;s7s11d14;s13d15d16s22;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s18;s19;s20;s21;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.9418,7.1327,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8901,4.4875,0;3.2358,5.4258,0;2.8385,1.8422,0;5.1035,.4749,0;4.567,6.5339,0;3.6952,.6037,0;5.2323,1.8832,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;3.8239,2.012,0;1.2132,2.441,0;3.5816,6.3642,0;4.4637,1.2435,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.3261,7.4526,0;2.5575,6.8129,0;2.6219,7.517,0;3.0136,3.3763,0;2.0752,3.722,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.3593,4.3146,0;2.421,4.6603,0;3.705,5.253,0;2.7667,5.5987,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI5406_s0;ChEBI136435_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5406_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5406_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5406_s0.sdf