CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9162_t0 (4127)

Formula C₁₀H₁₆NO₉S₂

MW 358.36

InChIKey PHZOWSSBXJXFOR-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 12

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 -1.55

logP -0.6907

PSA 199.79

MR 76.225

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.74044

PM7_Total_Energy_ev -4641.708

PM7_Electronic_Energy_ev -33650.8592

PM7_Dipole_Debye 11.27511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.27

PM7_LUMO_Energy_ev 1.947

PM7_COSMO_Area_square_ang 299

PM7_COSMO_Volue_cubic_ang 362.68

PM7_Electron_Affinity_ev -1.947

PM7_Ionization_Energy_ev 6.27

PM7_Energy_Gap_ev 8.217

PM7_Global_Hardness_ev 4.1085

PM7_Global_Softness_ev 0.24339783375927954

PM7_Chemical_Potential_ev -2.1615

PM7_Electronigativity_ev 2.1615

PM7_Back_Donation_Energy_ev -1.027125

PM7_Electrophilicity_ev 0.5685873493975904

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

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

Canonical_SMILES C=CC/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/h2,5,7-10,12-15H,1,3-4H2,(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/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/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:d1;;;s4;s4;s5;s6;s2s3;s7;w3;;;;s7s8;s4;s5;s6;s10;s11;s3s8;s12d13d14s20;s1;s1;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s16;s17;s18;s19;/rC:3.8756,4.6573,0;2.8901,4.4875,0;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;4.0485,5.1264,0;4.1955,4.273,0;2.5702,4.8718,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.0752,3.722,0;3.0136,3.3763,0;-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_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9162_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9162_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9162_t0.sdf

Formula	C₁₀H₁₆NO₉S₂
MW	358.36
InChIKey	PHZOWSSBXJXFOR-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	12
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	-1.55
logP	-0.6907
PSA	199.79
MR	76.225
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.74044
PM7_Total_Energy_ev	-4641.708
PM7_Electronic_Energy_ev	-33650.8592
PM7_Dipole_Debye	11.27511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.27
PM7_LUMO_Energy_ev	1.947
PM7_COSMO_Area_square_ang	299
PM7_COSMO_Volue_cubic_ang	362.68
PM7_Electron_Affinity_ev	-1.947
PM7_Ionization_Energy_ev	6.27
PM7_Energy_Gap_ev	8.217
PM7_Global_Hardness_ev	4.1085
PM7_Global_Softness_ev	0.24339783375927954
PM7_Chemical_Potential_ev	-2.1615
PM7_Electronigativity_ev	2.1615
PM7_Back_Donation_Energy_ev	-1.027125
PM7_Electrophilicity_ev	0.5685873493975904
OPENEYE_Name	[(~{Z})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbut-3-enylideneamino] sulfate
SMILES	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	C=CC/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/h2,5,7-10,12-15H,1,3-4H2,(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/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/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:d1;;;s4;s4;s5;s6;s2s3;s7;w3;;;;s7s8;s4;s5;s6;s10;s11;s3s8;s12d13d14s20;s1;s1;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s16;s17;s18;s19;/rC:3.8756,4.6573,0;2.8901,4.4875,0;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;4.0485,5.1264,0;4.1955,4.273,0;2.5702,4.8718,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.0752,3.722,0;3.0136,3.3763,0;-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_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9162_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9162_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9162_t0.sdf