CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5407 (2298)

Formula C₁₁H₂₀NO₉S₃

MW 406.46

InChIKey ZCZCVJVUJGULMO-SOXOIWPUNA-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 -1.29

logP -0.1236

PSA 225.09

MR 89.097

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.36398

PM7_Total_Energy_ev -4996.76021

PM7_Electronic_Energy_ev -39422.77178

PM7_Dipole_Debye 9.64554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.32

PM7_LUMO_Energy_ev 2.011

PM7_COSMO_Area_square_ang 327.21

PM7_COSMO_Volue_cubic_ang 424.49

PM7_Electron_Affinity_ev -2.011

PM7_Ionization_Energy_ev 6.32

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -2.1545

PM7_Electronigativity_ev 2.1545

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 0.5571804405233466

OPENEYE_Name [(~{Z})-[4-methylsulfanyl-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-])(CCCSC)SC1C(C(C(C(O1)CO)O)O)O

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

InChI 1/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/fC11H20NO9S3/q-1

InChI_3D 1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1

AuxInfo 1/1/N:7,10,8,11,9,5,1,3,2,4,6,12,20,18,17,19,13,14,15,16,21,23,22,24/E:(17,18,19)/F:m/E:m/CRV:24.6/rA:44cCCCCCCCCCCCNO-OOOOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;w1;;;;s5s6;s2;s3;s4;s9;s12;s1s6;s7s11;s13d14d15s21;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;/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;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 ChEBI5407;ChEBI136434

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5407.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5407.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5407.sdf

Formula	C₁₁H₂₀NO₉S₃
MW	406.46
InChIKey	ZCZCVJVUJGULMO-SOXOIWPUNA-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	-1.29
logP	-0.1236
PSA	225.09
MR	89.097
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.36398
PM7_Total_Energy_ev	-4996.76021
PM7_Electronic_Energy_ev	-39422.77178
PM7_Dipole_Debye	9.64554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.32
PM7_LUMO_Energy_ev	2.011
PM7_COSMO_Area_square_ang	327.21
PM7_COSMO_Volue_cubic_ang	424.49
PM7_Electron_Affinity_ev	-2.011
PM7_Ionization_Energy_ev	6.32
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-2.1545
PM7_Electronigativity_ev	2.1545
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	0.5571804405233466
OPENEYE_Name	[(~{Z})-[4-methylsulfanyl-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-])(CCCSC)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CSCCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/fC11H20NO9S3/q-1
InChI_3D	1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
AuxInfo	1/1/N:7,10,8,11,9,5,1,3,2,4,6,12,20,18,17,19,13,14,15,16,21,23,22,24/E:(17,18,19)/F:m/E:m/CRV:24.6/rA:44cCCCCCCCCCCCNO-OOOOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;w1;;;;s5s6;s2;s3;s4;s9;s12;s1s6;s7s11;s13d14d15s21;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;/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;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	ChEBI5407;ChEBI136434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5407.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5407.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5407.sdf