CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183090 (97957)

Formula C₁₀H₁₈NO₁₀S₂

MW 376.37

InChIKey WIGYSAIZPJAWDF-MZNNZORMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.77

logP -1.4943

PSA 220.02

MR 77.8608

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.43815

PM7_Total_Energy_ev -4964.72267

PM7_Electronic_Energy_ev -36479.72398

PM7_Dipole_Debye 12.02373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.315

PM7_LUMO_Energy_ev 1.909

PM7_COSMO_Area_square_ang 315.3

PM7_COSMO_Volue_cubic_ang 383.26

PM7_Electron_Affinity_ev -1.909

PM7_Ionization_Energy_ev 6.315

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -2.203

PM7_Electronigativity_ev 2.203

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 0.5901275535019456

OPENEYE_Name [(~{Z})-[4-hydroxy-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-])(CCCO)SC1C(C(C(C(O1)CO)O)O)O

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

InChI 1/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/p-1/fC10H18NO10S2/q-1

InChI_3D 1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6-/t5-,7-,8+,9-,10+/m1/s1

AuxInfo 1/1/N:9,7,10,8,5,1,3,2,4,6,11,20,19,17,16,18,12,13,14,15,21,22,23/E:(17,18,19)/F:m/E:m/CRV:23.6/rA:41cCCCCCCCCCCNO-OOOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;s7;s9;w1;;;;s5s6;s2;s3;s4;s8;s10;s11;s1s6;s12d13d14s21;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s16;s17;s18;s19;s20;/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;2.8901,4.4875,0;3.2358,5.4258,0;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;3.5816,6.3642,0;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;-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;4.0743,6.4491,0;

Duplicates ChEBI183090

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183090.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183090.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183090.sdf

Formula	C₁₀H₁₈NO₁₀S₂
MW	376.37
InChIKey	WIGYSAIZPJAWDF-MZNNZORMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.77
logP	-1.4943
PSA	220.02
MR	77.8608
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.43815
PM7_Total_Energy_ev	-4964.72267
PM7_Electronic_Energy_ev	-36479.72398
PM7_Dipole_Debye	12.02373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.315
PM7_LUMO_Energy_ev	1.909
PM7_COSMO_Area_square_ang	315.3
PM7_COSMO_Volue_cubic_ang	383.26
PM7_Electron_Affinity_ev	-1.909
PM7_Ionization_Energy_ev	6.315
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-2.203
PM7_Electronigativity_ev	2.203
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	0.5901275535019456
OPENEYE_Name	[(~{Z})-[4-hydroxy-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-])(CCCO)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OCCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/p-1/fC10H18NO10S2/q-1
InChI_3D	1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6-/t5-,7-,8+,9-,10+/m1/s1
AuxInfo	1/1/N:9,7,10,8,5,1,3,2,4,6,11,20,19,17,16,18,12,13,14,15,21,22,23/E:(17,18,19)/F:m/E:m/CRV:23.6/rA:41cCCCCCCCCCCNO-OOOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;s7;s9;w1;;;;s5s6;s2;s3;s4;s8;s10;s11;s1s6;s12d13d14s21;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s16;s17;s18;s19;s20;/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;2.8901,4.4875,0;3.2358,5.4258,0;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;3.5816,6.3642,0;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;-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;4.0743,6.4491,0;
Duplicates	ChEBI183090
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183090.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183090.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183090.sdf