CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5413 (2303)

Formula C₁₅H₂₀NO₉S₂

MW 422.44

InChIKey CKIJIGYDFNXSET-IMBLIWPPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 2

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 -0.49

logP 0.366

PSA 199.79

MR 96.379

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.60368

PM7_Total_Energy_ev -5310.94419

PM7_Electronic_Energy_ev -42278.35314

PM7_Dipole_Debye 11.57743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.31

PM7_LUMO_Energy_ev 1.886

PM7_COSMO_Area_square_ang 365.66

PM7_COSMO_Volue_cubic_ang 446.66

PM7_Electron_Affinity_ev -1.886

PM7_Ionization_Energy_ev 6.31

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -2.212

PM7_Electronigativity_ev 2.212

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 0.5969917032698877

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

SMILES c1ccc(cc1)CCC(=NOS(=O)(=O)[O-])SC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/CCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/fC15H20NO9S2/q-1

InChI_3D 1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,14,15,6,11,7,9,8,10,12,16,24,22,21,23,17,18,19,20,25,26,27/E:(2,3)(4,5)(21,22,23)/F:m/E:m/CRV:27.6/rA:47cCCCCCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6;s7s13;s11;w7;;;;s11s12;s8;s9;s10;s15;s16;s7s12;s17d18d19s25;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s21;s22;s23;s24;/rC:3.9309,7.3123,0;2.9449,7.1454,0;4.5729,6.5455,0;2.5973,6.2021,0;4.2254,5.6023,0;3.2358,5.4258,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.8901,4.4875,0;2.5444,3.5492,0;-1.4725,3.1448,0;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;4.1037,7.7814,0;2.6255,7.5301,0;5.0655,6.6311,0;2.1044,6.1187,0;4.5464,5.219,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.421,4.6603,0;3.3593,4.3146,0;3.0136,3.3763,0;2.0752,3.722,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI5413

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5413.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5413.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5413.sdf

Formula	C₁₅H₂₀NO₉S₂
MW	422.44
InChIKey	CKIJIGYDFNXSET-IMBLIWPPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	2
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	-0.49
logP	0.366
PSA	199.79
MR	96.379
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.60368
PM7_Total_Energy_ev	-5310.94419
PM7_Electronic_Energy_ev	-42278.35314
PM7_Dipole_Debye	11.57743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.31
PM7_LUMO_Energy_ev	1.886
PM7_COSMO_Area_square_ang	365.66
PM7_COSMO_Volue_cubic_ang	446.66
PM7_Electron_Affinity_ev	-1.886
PM7_Ionization_Energy_ev	6.31
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-2.212
PM7_Electronigativity_ev	2.212
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	0.5969917032698877
OPENEYE_Name	[(~{Z})-[3-phenyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-propylidene]amino] sulfate
SMILES	c1ccc(cc1)CCC(=NOS(=O)(=O)[O-])SC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/CCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/fC15H20NO9S2/q-1
InChI_3D	1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,14,15,6,11,7,9,8,10,12,16,24,22,21,23,17,18,19,20,25,26,27/E:(2,3)(4,5)(21,22,23)/F:m/E:m/CRV:27.6/rA:47cCCCCCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6;s7s13;s11;w7;;;;s11s12;s8;s9;s10;s15;s16;s7s12;s17d18d19s25;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s21;s22;s23;s24;/rC:3.9309,7.3123,0;2.9449,7.1454,0;4.5729,6.5455,0;2.5973,6.2021,0;4.2254,5.6023,0;3.2358,5.4258,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.8901,4.4875,0;2.5444,3.5492,0;-1.4725,3.1448,0;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;4.1037,7.7814,0;2.6255,7.5301,0;5.0655,6.6311,0;2.1044,6.1187,0;4.5464,5.219,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.421,4.6603,0;3.3593,4.3146,0;3.0136,3.3763,0;2.0752,3.722,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI5413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5413.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5413.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5413.sdf