CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187898 (102277)

Formula C₁₆H₁₉N₂O₉S₂

MW 447.45

InChIKey DNDNWOWHUWNBCK-SWWCLLKZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.51

logP 0.4572

PSA 215.58

MR 103.429

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.97454

PM7_Total_Energy_ev -5605.60379

PM7_Electronic_Energy_ev -48473.60691

PM7_Dipole_Debye 12.02536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.862

PM7_LUMO_Energy_ev 2.022

PM7_COSMO_Area_square_ang 347.88

PM7_COSMO_Volue_cubic_ang 465.89

PM7_Electron_Affinity_ev -2.022

PM7_Ionization_Energy_ev 5.862

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -1.92

PM7_Electronigativity_ev 1.92

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 0.46757990867579907

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

SMILES c1ccc2c(c1)c(c[nH]2)CC(=NOS(=O)(=O)[O-])SC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/fC16H19N2O9S2/q-1

InChI_3D 1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1

AuxInfo 1/1/N:1,2,3,4,15,5,16,7,6,8,13,9,11,10,12,14,18,17,26,24,23,25,19,20,21,22,27,28,29/E:(23,24,25)/F:m/E:m/CRV:29.6/rA:48cCCCCCCCCCCCCCCCCNNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s10;s11;s12;s7s9;s13;w9;s5s8;;;;s13s14;s10;s11;s12;s16;s17;s9s14;s19d20d21s27;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s15;s16;s16;s18;s23;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;5.4073,-4.909,0;6.2935,-4.4456,0;4.5598,-4.3781,0;6.3325,-3.4411,0;4.5988,-3.3737,0;3.0028,-1.2636,0;7.0009,-1.8238,0;2.6426,-2.9578,0;2.6938,1.3169,0;.3261,-4.236,0;1.7384,-4.1621,0;.2522,-2.8237,0;5.4854,-2.9001,0;4.2324,-6.2059,0;6.8244,-6.1131,0;3.5822,-4.1673,0;7.3829,-.8996,0;1.6644,-2.7498,0;4.2899,-2.4226,0;.9953,-3.4929,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.7131,-5.3045,0;6.7889,-4.3784,0;4.3715,-4.8413,0;6.821,-3.548,0;4.1036,-3.4423,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.463,-2.0148,0;6.5388,-1.6328,0;2.8483,1.7924,0;4.3854,-6.6819,0;7.3128,-6.2199,0;3.2466,-4.5378,0;7.8785,-.8339,0;

Duplicates ChEBI187898

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187898.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187898.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187898.sdf

Formula	C₁₆H₁₉N₂O₉S₂
MW	447.45
InChIKey	DNDNWOWHUWNBCK-SWWCLLKZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.51
logP	0.4572
PSA	215.58
MR	103.429
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.97454
PM7_Total_Energy_ev	-5605.60379
PM7_Electronic_Energy_ev	-48473.60691
PM7_Dipole_Debye	12.02536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.862
PM7_LUMO_Energy_ev	2.022
PM7_COSMO_Area_square_ang	347.88
PM7_COSMO_Volue_cubic_ang	465.89
PM7_Electron_Affinity_ev	-2.022
PM7_Ionization_Energy_ev	5.862
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-1.92
PM7_Electronigativity_ev	1.92
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	0.46757990867579907
OPENEYE_Name	[(~{Z})-[2-(1~{H}-indol-3-yl)-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-ethylidene]amino] sulfate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=NOS(=O)(=O)[O-])SC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/fC16H19N2O9S2/q-1
InChI_3D	1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1
AuxInfo	1/1/N:1,2,3,4,15,5,16,7,6,8,13,9,11,10,12,14,18,17,26,24,23,25,19,20,21,22,27,28,29/E:(23,24,25)/F:m/E:m/CRV:29.6/rA:48cCCCCCCCCCCCCCCCCNNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s10;s11;s12;s7s9;s13;w9;s5s8;;;;s13s14;s10;s11;s12;s16;s17;s9s14;s19d20d21s27;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s15;s16;s16;s18;s23;s24;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;5.4073,-4.909,0;6.2935,-4.4456,0;4.5598,-4.3781,0;6.3325,-3.4411,0;4.5988,-3.3737,0;3.0028,-1.2636,0;7.0009,-1.8238,0;2.6426,-2.9578,0;2.6938,1.3169,0;.3261,-4.236,0;1.7384,-4.1621,0;.2522,-2.8237,0;5.4854,-2.9001,0;4.2324,-6.2059,0;6.8244,-6.1131,0;3.5822,-4.1673,0;7.3829,-.8996,0;1.6644,-2.7498,0;4.2899,-2.4226,0;.9953,-3.4929,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.7131,-5.3045,0;6.7889,-4.3784,0;4.3715,-4.8413,0;6.821,-3.548,0;4.1036,-3.4423,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.463,-2.0148,0;6.5388,-1.6328,0;2.8483,1.7924,0;4.3854,-6.6819,0;7.3128,-6.2199,0;3.2466,-4.5378,0;7.8785,-.8339,0;
Duplicates	ChEBI187898
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187898.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187898.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187898.sdf