CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36450 (11842)

Formula C₁₂H₂₂NO₉S₂

MW 388.43

InChIKey HWFSIYKVSPYQJX-MSUFCXBONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 5

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 -0.38

logP 0.3135

PSA 199.79

MR 86.313

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -417.82202

PM7_Total_Energy_ev -4970.05888

PM7_Electronic_Energy_ev -39683.50776

PM7_Dipole_Debye 10.5011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.14

PM7_LUMO_Energy_ev 2.196

PM7_COSMO_Area_square_ang 324.07

PM7_COSMO_Volue_cubic_ang 419.26

PM7_Electron_Affinity_ev -2.196

PM7_Ionization_Energy_ev 6.14

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -1.972

PM7_Electronigativity_ev 1.972

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 0.4665047984644914

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

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

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

InChI 1/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/fC12H22NO9S2/q-1

InChI_3D 1S/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1

AuxInfo 1/1/N:7,10,12,11,8,9,5,1,3,2,4,6,13,21,19,18,20,14,15,16,17,22,23,24/E:(18,19,20)/F:m/E:m/CRV:24.6/rA:46cCCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s7;s8;s10s11;w1;;;;s5s6;s2;s3;s4;s9;s13;s1s6;s14d15d16s22;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s19;s20;s21;/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;3.5816,6.3642,0;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;3.8239,2.012,0;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;3.4581,7.4754,0;4.3964,7.1297,0;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;3.1124,6.537,0;4.0507,6.1913,0;3.3593,4.3146,0;2.421,4.6603,0;2.7667,5.5987,0;3.705,5.253,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI36450

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36450.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36450.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36450.sdf

Formula	C₁₂H₂₂NO₉S₂
MW	388.43
InChIKey	HWFSIYKVSPYQJX-MSUFCXBONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	5
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	-0.38
logP	0.3135
PSA	199.79
MR	86.313
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-417.82202
PM7_Total_Energy_ev	-4970.05888
PM7_Electronic_Energy_ev	-39683.50776
PM7_Dipole_Debye	10.5011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.14
PM7_LUMO_Energy_ev	2.196
PM7_COSMO_Area_square_ang	324.07
PM7_COSMO_Volue_cubic_ang	419.26
PM7_Electron_Affinity_ev	-2.196
PM7_Ionization_Energy_ev	6.14
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-1.972
PM7_Electronigativity_ev	1.972
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	0.4665047984644914
OPENEYE_Name	[(~{Z})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylhexylideneamino] sulfate
SMILES	C(=NOS(=O)(=O)[O-])(CCCCC)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CCCCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/fC12H22NO9S2/q-1
InChI_3D	1S/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
AuxInfo	1/1/N:7,10,12,11,8,9,5,1,3,2,4,6,13,21,19,18,20,14,15,16,17,22,23,24/E:(18,19,20)/F:m/E:m/CRV:24.6/rA:46cCCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s7;s8;s10s11;w1;;;;s5s6;s2;s3;s4;s9;s13;s1s6;s14d15d16s22;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s19;s20;s21;/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;3.5816,6.3642,0;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;3.8239,2.012,0;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;3.4581,7.4754,0;4.3964,7.1297,0;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;3.1124,6.537,0;4.0507,6.1913,0;3.3593,4.3146,0;2.421,4.6603,0;2.7667,5.5987,0;3.705,5.253,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI36450
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36450.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36450.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36450.sdf