CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36446 (11838)

Formula C₁₀H₁₈NO₉S₂

MW 360.37

InChIKey WFJBUHOMGSOMHL-JKICKSETNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 12

Unbranched_Chain 3

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 -1.37

logP -0.4667

PSA 199.79

MR 76.699

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.31709

PM7_Total_Energy_ev -4669.55059

PM7_Electronic_Energy_ev -35043.50145

PM7_Dipole_Debye 11.32001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.309

PM7_LUMO_Energy_ev 1.937

PM7_COSMO_Area_square_ang 290.7

PM7_COSMO_Volue_cubic_ang 370.89

PM7_Electron_Affinity_ev -1.937

PM7_Ionization_Energy_ev 6.309

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -2.186

PM7_Electronigativity_ev 2.186

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 0.5795047295658501

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

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

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

InChI 1/C10H19NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/p-1/fC10H18NO9S2/q-1

InChI_3D 1S/C10H19NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(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+/m1/s1

AuxInfo 1/1/N:7,10,8,9,5,1,3,2,4,6,11,19,17,16,18,12,13,14,15,20,21,22/E:(16,17,18)/F:m/E:m/CRV:22.6/rA:40cCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s7s8;w1;;;;s5s6;s2;s3;s4;s9;s11;s1s6;s12d13d14s20;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s16;s17;s18;s19;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.118,.3051,0;2.8385,1.8422,0;-1.4725,3.1448,0;3.4782,1.0737,0;2.5444,3.5492,0;4.2213,5.5956,0;2.9373,5.003,0;4.8139,4.3116,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;3.5299,3.7189,0;1.2132,2.441,0;3.8756,4.6573,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.5023,.625,0;3.7337,-.0148,0;4.4379,-.0792,0;3.2227,2.1621,0;2.4542,1.5224,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.094,.7538,0;3.8625,1.3936,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI36446

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36446.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36446.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36446.sdf

Formula	C₁₀H₁₈NO₉S₂
MW	360.37
InChIKey	WFJBUHOMGSOMHL-JKICKSETNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	12
Unbranched_Chain	3
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	-1.37
logP	-0.4667
PSA	199.79
MR	76.699
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.31709
PM7_Total_Energy_ev	-4669.55059
PM7_Electronic_Energy_ev	-35043.50145
PM7_Dipole_Debye	11.32001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.309
PM7_LUMO_Energy_ev	1.937
PM7_COSMO_Area_square_ang	290.7
PM7_COSMO_Volue_cubic_ang	370.89
PM7_Electron_Affinity_ev	-1.937
PM7_Ionization_Energy_ev	6.309
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-2.186
PM7_Electronigativity_ev	2.186
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	0.5795047295658501
OPENEYE_Name	[(~{Z})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbutylideneamino] sulfate
SMILES	C(=NOS(=O)(=O)[O-])(CCC)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C10H19NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/p-1/fC10H18NO9S2/q-1
InChI_3D	1S/C10H19NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(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+/m1/s1
AuxInfo	1/1/N:7,10,8,9,5,1,3,2,4,6,11,19,17,16,18,12,13,14,15,20,21,22/E:(16,17,18)/F:m/E:m/CRV:22.6/rA:40cCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s7s8;w1;;;;s5s6;s2;s3;s4;s9;s11;s1s6;s12d13d14s20;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s16;s17;s18;s19;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.118,.3051,0;2.8385,1.8422,0;-1.4725,3.1448,0;3.4782,1.0737,0;2.5444,3.5492,0;4.2213,5.5956,0;2.9373,5.003,0;4.8139,4.3116,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;3.5299,3.7189,0;1.2132,2.441,0;3.8756,4.6573,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.5023,.625,0;3.7337,-.0148,0;4.4379,-.0792,0;3.2227,2.1621,0;2.4542,1.5224,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.094,.7538,0;3.8625,1.3936,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI36446
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36446.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36446.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36446.sdf