CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178120_s0 (94279)

Formula C₁₀H₁₉NO₉S₃

MW 393.44

InChIKey ZQKUEDRZCDZXIY-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP -0.5137

PSA 225.09

MR 84.29

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.53092

PM7_Total_Energy_ev -4857.48511

PM7_Electronic_Energy_ev -36192.37934

PM7_Dipole_Debye 5.62463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 331.89

PM7_COSMO_Volue_cubic_ang 408.72

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.225

PM7_Global_Hardness_ev 3.6125

PM7_Global_Softness_ev 0.2768166089965398

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -0.903125

PM7_Electrophilicity_ev 3.4803059169550172

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{E})-3-methylsulfanyl-~{N}-sulfooxy-propanimidothioate

SMILES C(=NOS(=O)(=O)O)(CCSC)SC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES CSCC/C(=NOS(=O)(=O)O)/S[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C10H19NO9S3/c1-21-3-2-6(11-20-23(16,17)18)22-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/f/h16H

InChI_3D 1S/C10H19NO9S3/c1-21-3-2-6(11-20-23(16,17)18)22-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/b11-6+/t5-,7-,8-,9-,10+/m0/s1

AuxInfo 1/1/N:7,8,10,9,5,1,3,2,4,6,11,18,16,15,17,12,13,19,14,20,22,21,23/E:(16,17,18)/F:7,8,10,9,5,1,3,2,4,6,11,18,16,15,17,19,12,13,14,20,22,21,23/E:(17,18)/CRV:23.6/rA:42cCCCCCCCCCCNOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;w1;;;s5s6;s2;s3;s4;s9;;s11;s1s6;s7s10;d12d13s19s20;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5816,6.3642,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8901,4.4875,0;2.8385,1.8422,0;5.2323,1.8832,0;3.6952,.6037,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.1035,.4749,0;3.8239,2.012,0;1.2132,2.441,0;3.2358,5.4258,0;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;4.0507,6.1913,0;3.1124,6.537,0;3.7544,6.8333,0;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;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.5962,.5598,0;

Duplicates ChEBI178120_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178120_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178120_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178120_s0.sdf

Formula	C₁₀H₁₉NO₉S₃
MW	393.44
InChIKey	ZQKUEDRZCDZXIY-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	-0.5137
PSA	225.09
MR	84.29
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.53092
PM7_Total_Energy_ev	-4857.48511
PM7_Electronic_Energy_ev	-36192.37934
PM7_Dipole_Debye	5.62463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	331.89
PM7_COSMO_Volue_cubic_ang	408.72
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.225
PM7_Global_Hardness_ev	3.6125
PM7_Global_Softness_ev	0.2768166089965398
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-0.903125
PM7_Electrophilicity_ev	3.4803059169550172
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{E})-3-methylsulfanyl-~{N}-sulfooxy-propanimidothioate
SMILES	C(=NOS(=O)(=O)O)(CCSC)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CSCC/C(=NOS(=O)(=O)O)/S[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C10H19NO9S3/c1-21-3-2-6(11-20-23(16,17)18)22-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/f/h16H
InChI_3D	1S/C10H19NO9S3/c1-21-3-2-6(11-20-23(16,17)18)22-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/b11-6+/t5-,7-,8-,9-,10+/m0/s1
AuxInfo	1/1/N:7,8,10,9,5,1,3,2,4,6,11,18,16,15,17,12,13,19,14,20,22,21,23/E:(16,17,18)/F:7,8,10,9,5,1,3,2,4,6,11,18,16,15,17,19,12,13,14,20,22,21,23/E:(17,18)/CRV:23.6/rA:42cCCCCCCCCCCNOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;w1;;;s5s6;s2;s3;s4;s9;;s11;s1s6;s7s10;d12d13s19s20;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5816,6.3642,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8901,4.4875,0;2.8385,1.8422,0;5.2323,1.8832,0;3.6952,.6037,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.1035,.4749,0;3.8239,2.012,0;1.2132,2.441,0;3.2358,5.4258,0;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;4.0507,6.1913,0;3.1124,6.537,0;3.7544,6.8333,0;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;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.5962,.5598,0;
Duplicates	ChEBI178120_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178120_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178120_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178120_s0.sdf