CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5397 (2289)

Formula C₁₂H₂₀NO₉S₂

MW 386.41

InChIKey XMJFVIGTHMOGNZ-XBDHVUMTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 45

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 -0.97

logP 0.0895

PSA 199.79

MR 85.839

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.723

PM7_Total_Energy_ev -4942.27716

PM7_Electronic_Energy_ev -38471.6744

PM7_Dipole_Debye 9.82191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.232

PM7_LUMO_Energy_ev 2.118

PM7_COSMO_Area_square_ang 327.48

PM7_COSMO_Volue_cubic_ang 414.53

PM7_Electron_Affinity_ev -2.118

PM7_Ionization_Energy_ev 6.232

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -2.057

PM7_Electronigativity_ev 2.057

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 0.5067364071856287

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

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

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

InChI 1/C12H21NO9S2/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/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/fC12H20NO9S2/q-1

InChI_3D 1S/C12H21NO9S2/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/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1

AuxInfo 1/1/N:1,2,9,12,10,11,7,3,5,4,6,8,13,21,19,18,20,14,15,16,17,22,23,24/E:(18,19,20)/F:m/E:m/CRV:24.6/rA:44cCCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s2;s3;s7;s9s10;w3;;;;s7s8;s4;s5;s6;s11;s13;s3s8;s14d15d16s22;s1;s1;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s19;s20;s21;/rC:4.567,6.5339,0;3.5816,6.3642,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2358,5.4258,0;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;3.8239,2.012,0;1.2132,2.441,0;4.4637,1.2435,0;4.7399,7.0031,0;4.8869,6.1497,0;3.2617,6.7485,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.705,5.253,0;2.7667,5.5987,0;3.0136,3.3763,0;2.0752,3.722,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.421,4.6603,0;3.3593,4.3146,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI5397

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5397.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5397.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5397.sdf

Formula	C₁₂H₂₀NO₉S₂
MW	386.41
InChIKey	XMJFVIGTHMOGNZ-XBDHVUMTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	45
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	-0.97
logP	0.0895
PSA	199.79
MR	85.839
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.723
PM7_Total_Energy_ev	-4942.27716
PM7_Electronic_Energy_ev	-38471.6744
PM7_Dipole_Debye	9.82191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.232
PM7_LUMO_Energy_ev	2.118
PM7_COSMO_Area_square_ang	327.48
PM7_COSMO_Volue_cubic_ang	414.53
PM7_Electron_Affinity_ev	-2.118
PM7_Ionization_Energy_ev	6.232
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-2.057
PM7_Electronigativity_ev	2.057
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	0.5067364071856287
OPENEYE_Name	[(~{Z})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylhex-5-enylideneamino] sulfate
SMILES	C=CCCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	C=CCCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C12H21NO9S2/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/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/fC12H20NO9S2/q-1
InChI_3D	1S/C12H21NO9S2/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/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
AuxInfo	1/1/N:1,2,9,12,10,11,7,3,5,4,6,8,13,21,19,18,20,14,15,16,17,22,23,24/E:(18,19,20)/F:m/E:m/CRV:24.6/rA:44cCCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s2;s3;s7;s9s10;w3;;;;s7s8;s4;s5;s6;s11;s13;s3s8;s14d15d16s22;s1;s1;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s18;s19;s20;s21;/rC:4.567,6.5339,0;3.5816,6.3642,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2358,5.4258,0;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;3.8239,2.012,0;1.2132,2.441,0;4.4637,1.2435,0;4.7399,7.0031,0;4.8869,6.1497,0;3.2617,6.7485,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.705,5.253,0;2.7667,5.5987,0;3.0136,3.3763,0;2.0752,3.722,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.421,4.6603,0;3.3593,4.3146,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI5397
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5397.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5397.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5397.sdf