CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8454_s0 (3805)

Formula C₁₁H₁₈NO₁₀S₂

MW 388.38

InChIKey MYHSVHWQEVDFQT-YJQMNXCRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

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 -2.41

logP -1.3298

PSA 220.02

MR 82.1938

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.73558

PM7_Total_Energy_ev -5087.51306

PM7_Electronic_Energy_ev -38557.30644

PM7_Dipole_Debye 8.38676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.307

PM7_LUMO_Energy_ev 2.107

PM7_COSMO_Area_square_ang 320.69

PM7_COSMO_Volue_cubic_ang 400.81

PM7_Electron_Affinity_ev -2.107

PM7_Ionization_Energy_ev 6.307

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -2.1

PM7_Electronigativity_ev 2.1

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 0.5241264559068219

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

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

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

InChI 1/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/fC11H18NO10S2/q-1

InChI_3D 1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6+,8+,9-,10+,11-/m0/s1

AuxInfo 1/1/N:1,2,9,10,11,7,3,5,4,6,8,12,20,21,18,17,19,13,14,15,16,22,23,24/E:(18,19,20)/F:m/E:m/CRV:24.6/rA:42cCCCCCCCCCCCNO-OOOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s3;s7;s2s9;w3;;;;s7s8;s4;s5;s6;s10;s11;s12;s3s8;s13d14d15s22;s1;s1;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;/rC:4.2213,5.5956,0;3.2358,5.4258,0;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;2.8901,4.4875,0;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;1.9518,4.8332,0;3.8239,2.012,0;1.2132,2.441,0;4.4637,1.2435,0;4.3942,6.0648,0;4.5412,5.2113,0;2.916,5.8101,0;-.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;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;1.8669,5.3259,0;

Duplicates ChEBI8454_s0;ChEBI47797_s0;ChEBI47798_s0;ChEBI183096

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8454_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8454_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8454_s0.sdf

Formula	C₁₁H₁₈NO₁₀S₂
MW	388.38
InChIKey	MYHSVHWQEVDFQT-YJQMNXCRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
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	-2.41
logP	-1.3298
PSA	220.02
MR	82.1938
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.73558
PM7_Total_Energy_ev	-5087.51306
PM7_Electronic_Energy_ev	-38557.30644
PM7_Dipole_Debye	8.38676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.307
PM7_LUMO_Energy_ev	2.107
PM7_COSMO_Area_square_ang	320.69
PM7_COSMO_Volue_cubic_ang	400.81
PM7_Electron_Affinity_ev	-2.107
PM7_Ionization_Energy_ev	6.307
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-2.1
PM7_Electronigativity_ev	2.1
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	0.5241264559068219
OPENEYE_Name	[(~{E})-[(3~{R})-3-hydroxy-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-pent-4-enylidene]amino] sulfate
SMILES	C=CC(CC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O)O
Canonical_SMILES	C=C[C@@H](C/C(=NOS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/fC11H18NO10S2/q-1
InChI_3D	1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6+,8+,9-,10+,11-/m0/s1
AuxInfo	1/1/N:1,2,9,10,11,7,3,5,4,6,8,12,20,21,18,17,19,13,14,15,16,22,23,24/E:(18,19,20)/F:m/E:m/CRV:24.6/rA:42cCCCCCCCCCCCNO-OOOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s3;s7;s2s9;w3;;;;s7s8;s4;s5;s6;s10;s11;s12;s3s8;s13d14d15s22;s1;s1;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;s21;/rC:4.2213,5.5956,0;3.2358,5.4258,0;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;2.8901,4.4875,0;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;1.9518,4.8332,0;3.8239,2.012,0;1.2132,2.441,0;4.4637,1.2435,0;4.3942,6.0648,0;4.5412,5.2113,0;2.916,5.8101,0;-.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;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;1.8669,5.3259,0;
Duplicates	ChEBI8454_s0;ChEBI47797_s0;ChEBI47798_s0;ChEBI183096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8454_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8454_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8454_s0.sdf