CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9162_t1 (4128)

Formula C₁₀H₁₆NO₉S₂

MW 358.36

InChIKey DNXDKUABHCYXKB-MNHIXGKNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 3

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 -1.48

logP -0.6907

PSA 199.79

MR 76.225

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.31

PM7_Total_Energy_ev -4641.88532

PM7_Electronic_Energy_ev -33736.83213

PM7_Dipole_Debye 11.37106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.223

PM7_LUMO_Energy_ev 1.956

PM7_COSMO_Area_square_ang 296.1

PM7_COSMO_Volue_cubic_ang 365.45

PM7_Electron_Affinity_ev -1.956

PM7_Ionization_Energy_ev 6.223

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -2.1335

PM7_Electronigativity_ev 2.1335

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 0.5565255226800342

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

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

Canonical_SMILES C/C=C/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2-3,5,7-10,12-15H,4H2,1H3,(H,16,17,18)/p-1/fC10H16NO9S2/q-1

InChI_3D 1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2-3,5,7-10,12-15H,4H2,1H3,(H,16,17,18)/b3-2+,11-6-/t5-,7-,8+,9-,10+/m1/s1

AuxInfo 1/1/N:1,2,9,10,7,3,5,4,6,8,11,19,17,16,18,12,13,14,15,20,21,22/E:(16,17,18)/F:m/E:m/CRV:22.6/rA:38cCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;w2s3;s7;w3;;;;s7s8;s4;s5;s6;s10;s11;s3s8;s12d13d14s20;s1;s1;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s16;s17;s18;s19;/rC:3.8756,4.6573,0;3.5299,3.7189,0;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;4.3448,4.4844,0;4.0485,5.1264,0;3.4064,4.8301,0;3.8498,3.3346,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.2245,3.9334,0;-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 ChEBI9162_t1;ChEBI79317_t1;ChEBI181353_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9162_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9162_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9162_t1.sdf

Formula	C₁₀H₁₆NO₉S₂
MW	358.36
InChIKey	DNXDKUABHCYXKB-MNHIXGKNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	3
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	-1.48
logP	-0.6907
PSA	199.79
MR	76.225
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.31
PM7_Total_Energy_ev	-4641.88532
PM7_Electronic_Energy_ev	-33736.83213
PM7_Dipole_Debye	11.37106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.223
PM7_LUMO_Energy_ev	1.956
PM7_COSMO_Area_square_ang	296.1
PM7_COSMO_Volue_cubic_ang	365.45
PM7_Electron_Affinity_ev	-1.956
PM7_Ionization_Energy_ev	6.223
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-2.1335
PM7_Electronigativity_ev	2.1335
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	0.5565255226800342
OPENEYE_Name	[(~{Z})-[(~{E})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbut-2-enylidene]amino] sulfate
SMILES	CC=CC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	C/C=C/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2-3,5,7-10,12-15H,4H2,1H3,(H,16,17,18)/p-1/fC10H16NO9S2/q-1
InChI_3D	1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2-3,5,7-10,12-15H,4H2,1H3,(H,16,17,18)/b3-2+,11-6-/t5-,7-,8+,9-,10+/m1/s1
AuxInfo	1/1/N:1,2,9,10,7,3,5,4,6,8,11,19,17,16,18,12,13,14,15,20,21,22/E:(16,17,18)/F:m/E:m/CRV:22.6/rA:38cCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;w2s3;s7;w3;;;;s7s8;s4;s5;s6;s10;s11;s3s8;s12d13d14s20;s1;s1;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s16;s17;s18;s19;/rC:3.8756,4.6573,0;3.5299,3.7189,0;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;4.3448,4.4844,0;4.0485,5.1264,0;3.4064,4.8301,0;3.8498,3.3346,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.2245,3.9334,0;-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	ChEBI9162_t1;ChEBI79317_t1;ChEBI181353_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9162_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9162_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9162_t1.sdf