CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5399 (2290)

Formula C₈H₁₄NO₉S₂

MW 332.32

InChIKey UBTOEGCOMHAXGV-HOWYNQAXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.22

logP -1.2469

PSA 199.79

MR 67.085

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.38534

PM7_Total_Energy_ev -4370.30602

PM7_Electronic_Energy_ev -30274.95762

PM7_Dipole_Debye 8.24905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.235

PM7_LUMO_Energy_ev 2.118

PM7_COSMO_Area_square_ang 268.69

PM7_COSMO_Volue_cubic_ang 326.81

PM7_Electron_Affinity_ev -2.118

PM7_Ionization_Energy_ev 6.235

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -2.0585

PM7_Electronigativity_ev 2.0585

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 0.5072934574404405

OPENEYE_Name [(~{Z})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylethylideneamino] sulfate

SMILES C(=NOS(=O)(=O)[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)/C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/fC8H14NO9S2/q-1

InChI_3D 1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3-/t4-,5-,6+,7-,8+/m1/s1

AuxInfo 1/1/N:7,8,1,5,3,2,4,6,9,17,15,14,16,10,11,12,13,18,19,20/E:(14,15,16)/F:m/E:m/CRV:20.6/rA:34cCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;w1;;;;s5s6;s2;s3;s4;s8;s9;s1s6;s10d11d12s18;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s14;s15;s16;s17;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8385,1.8422,0;5.1035,.4749,0;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;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;3.0136,3.3763,0;2.0752,3.722,0;2.7173,4.0183,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI5399

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5399.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5399.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5399.sdf

Formula	C₈H₁₄NO₉S₂
MW	332.32
InChIKey	UBTOEGCOMHAXGV-HOWYNQAXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.22
logP	-1.2469
PSA	199.79
MR	67.085
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.38534
PM7_Total_Energy_ev	-4370.30602
PM7_Electronic_Energy_ev	-30274.95762
PM7_Dipole_Debye	8.24905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.235
PM7_LUMO_Energy_ev	2.118
PM7_COSMO_Area_square_ang	268.69
PM7_COSMO_Volue_cubic_ang	326.81
PM7_Electron_Affinity_ev	-2.118
PM7_Ionization_Energy_ev	6.235
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-2.0585
PM7_Electronigativity_ev	2.0585
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	0.5072934574404405
OPENEYE_Name	[(~{Z})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylethylideneamino] sulfate
SMILES	C(=NOS(=O)(=O)[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)/C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/fC8H14NO9S2/q-1
InChI_3D	1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3-/t4-,5-,6+,7-,8+/m1/s1
AuxInfo	1/1/N:7,8,1,5,3,2,4,6,9,17,15,14,16,10,11,12,13,18,19,20/E:(14,15,16)/F:m/E:m/CRV:20.6/rA:34cCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;w1;;;;s5s6;s2;s3;s4;s8;s9;s1s6;s10d11d12s18;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s14;s15;s16;s17;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8385,1.8422,0;5.1035,.4749,0;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;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;3.0136,3.3763,0;2.0752,3.722,0;2.7173,4.0183,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI5399
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5399.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5399.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5399.sdf