CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5400 (2291)

Formula C₁₁H₂₀NO₁₁S₃

MW 438.46

InChIKey OFKKQTQFWWIRBD-SUEIPYKENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.78

logP -0.3612

PSA 242.31

MR 90.47

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -492.94012

PM7_Total_Energy_ev -5587.64217

PM7_Electronic_Energy_ev -44130.92313

PM7_Dipole_Debye 5.93363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.723

PM7_LUMO_Energy_ev 1.698

PM7_COSMO_Area_square_ang 345.64

PM7_COSMO_Volue_cubic_ang 443.8

PM7_Electron_Affinity_ev -1.698

PM7_Ionization_Energy_ev 6.723

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -2.5125

PM7_Electronigativity_ev 2.5125

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 0.749632614891343

OPENEYE_Name [(~{E})-[4-methylsulfonyl-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-])(CCCS(=O)(=O)C)SC1C(C(C(C(O1)CO)O)O)O

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

InChI 1/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/fC11H20NO11S3/q-1

InChI_3D 1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/b12-7+/t6-,8-,9+,10-,11+/m1/s1

AuxInfo 1/1/N:7,10,8,11,9,5,1,3,2,4,6,12,22,20,19,21,14,15,13,16,17,18,23,24,25,26/E:(17,18)(19,20,21)/F:m/E:m/CRV:25.6,26.6/rA:46cCCCCCCCCCCCNO-OOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;w1;;;;;;s5s6;s2;s3;s4;s9;s12;s1s6;s7s11d14d15;s13d16d17s23;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s19;s20;s21;s22;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9273,7.3025,0;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;2.6432,6.7099,0;4.5199,6.0185,0;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;3.5816,6.3642,0;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;4.3964,7.1297,0;3.4581,7.4754,0;4.1001,7.7717,0;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;

Duplicates ChEBI5400

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5400.sdf

Formula	C₁₁H₂₀NO₁₁S₃
MW	438.46
InChIKey	OFKKQTQFWWIRBD-SUEIPYKENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.78
logP	-0.3612
PSA	242.31
MR	90.47
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-492.94012
PM7_Total_Energy_ev	-5587.64217
PM7_Electronic_Energy_ev	-44130.92313
PM7_Dipole_Debye	5.93363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.723
PM7_LUMO_Energy_ev	1.698
PM7_COSMO_Area_square_ang	345.64
PM7_COSMO_Volue_cubic_ang	443.8
PM7_Electron_Affinity_ev	-1.698
PM7_Ionization_Energy_ev	6.723
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-2.5125
PM7_Electronigativity_ev	2.5125
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	0.749632614891343
OPENEYE_Name	[(~{E})-[4-methylsulfonyl-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-])(CCCS(=O)(=O)C)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/CCCS(=O)(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/fC11H20NO11S3/q-1
InChI_3D	1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/b12-7+/t6-,8-,9+,10-,11+/m1/s1
AuxInfo	1/1/N:7,10,8,11,9,5,1,3,2,4,6,12,22,20,19,21,14,15,13,16,17,18,23,24,25,26/E:(17,18)(19,20,21)/F:m/E:m/CRV:25.6,26.6/rA:46cCCCCCCCCCCCNO-OOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;w1;;;;;;s5s6;s2;s3;s4;s9;s12;s1s6;s7s11d14d15;s13d16d17s23;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s19;s20;s21;s22;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9273,7.3025,0;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;2.6432,6.7099,0;4.5199,6.0185,0;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;3.5816,6.3642,0;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;4.3964,7.1297,0;3.4581,7.4754,0;4.1001,7.7717,0;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;
Duplicates	ChEBI5400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5400.sdf