CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1890 (413)

Formula C₁₇H₂₂N₂O₁₀S₂

MW 478.49

InChIKey IIAGSABLXRZUSE-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.01

logP 0.4658

PSA 224.81

MR 109.921

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.34689

PM7_Total_Energy_ev -6061.3876

PM7_Electronic_Energy_ev -54558.95589

PM7_Dipole_Debye 6.66772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 369.95

PM7_COSMO_Volue_cubic_ang 504.25

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 2.7905890739338886

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{Z})-2-(4-methoxy-1~{H}-indol-3-yl)-~{N}-sulfooxy-ethanimidothioate

SMILES c1cc2c(c(c[nH]2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O)c(c1)OC

Canonical_SMILES OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/Cc2c[nH]c3c2c(OC)ccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/f/h24H

InChI_3D 1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1

AuxInfo 1/1/N:15,1,2,3,16,4,17,6,7,8,13,9,5,11,10,12,14,19,18,26,24,23,25,20,21,27,28,22,29,30,31/E:(24,25,26)/F:15,1,2,3,16,4,17,6,7,8,13,9,5,11,10,12,14,19,18,26,24,23,25,27,20,21,28,22,29,30,31/E:(25,26)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s10;s10;s11;s12;;s6s9;s13;w9;s4s7;;;s13s14;s10;s11;s12;s17;;s8s15;s18;s9s14;d20d21s27s29;s1;s2;s3;s4;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s19;s23;s24;s25;s26;s27;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3117,-2.2146,0;3.1998,-5.6261,0;2.2104,-5.772,0;3.5735,-4.6985,0;1.5885,-4.9823,0;2.9515,-3.9088,0;.0012,-1.9973,0;3.0028,-1.2636,0;.0972,-4.0666,0;4.2899,-2.4226,0;2.6938,1.3169,0;6.1451,-.9093,0;5.7292,-2.8656,0;1.9559,-4.0467,0;4.9126,-5.985,0;2.7609,-7.4332,0;4.2404,-3.9534,0;-.7549,-3.5433,0;6.9153,-2.0954,0;.8675,-1.4978,0;4.959,-1.6795,0;2.6426,-2.9578,0;5.9372,-1.8875,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;3.1847,-6.1259,0;1.7701,-6.0089,0;3.998,-4.9627,0;1.2561,-5.3558,0;3.3926,-3.6732,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.1644,-4.4927,0;.3589,-3.6405,0;2.8483,1.7924,0;5.0685,-6.46,0;2.4285,-7.8067,0;4.7298,-4.056,0;-1.1946,-3.7815,0;7.2499,-1.7239,0;

Duplicates ChEBI1890

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1890.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1890.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1890.sdf

Formula	C₁₇H₂₂N₂O₁₀S₂
MW	478.49
InChIKey	IIAGSABLXRZUSE-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.01
logP	0.4658
PSA	224.81
MR	109.921
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.34689
PM7_Total_Energy_ev	-6061.3876
PM7_Electronic_Energy_ev	-54558.95589
PM7_Dipole_Debye	6.66772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	369.95
PM7_COSMO_Volue_cubic_ang	504.25
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	2.7905890739338886
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{Z})-2-(4-methoxy-1~{H}-indol-3-yl)-~{N}-sulfooxy-ethanimidothioate
SMILES	c1cc2c(c(c[nH]2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O)c(c1)OC
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/Cc2c[nH]c3c2c(OC)ccc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/f/h24H
InChI_3D	1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1
AuxInfo	1/1/N:15,1,2,3,16,4,17,6,7,8,13,9,5,11,10,12,14,19,18,26,24,23,25,20,21,27,28,22,29,30,31/E:(24,25,26)/F:15,1,2,3,16,4,17,6,7,8,13,9,5,11,10,12,14,19,18,26,24,23,25,27,20,21,28,22,29,30,31/E:(25,26)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s10;s10;s11;s12;;s6s9;s13;w9;s4s7;;;s13s14;s10;s11;s12;s17;;s8s15;s18;s9s14;d20d21s27s29;s1;s2;s3;s4;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s19;s23;s24;s25;s26;s27;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3117,-2.2146,0;3.1998,-5.6261,0;2.2104,-5.772,0;3.5735,-4.6985,0;1.5885,-4.9823,0;2.9515,-3.9088,0;.0012,-1.9973,0;3.0028,-1.2636,0;.0972,-4.0666,0;4.2899,-2.4226,0;2.6938,1.3169,0;6.1451,-.9093,0;5.7292,-2.8656,0;1.9559,-4.0467,0;4.9126,-5.985,0;2.7609,-7.4332,0;4.2404,-3.9534,0;-.7549,-3.5433,0;6.9153,-2.0954,0;.8675,-1.4978,0;4.959,-1.6795,0;2.6426,-2.9578,0;5.9372,-1.8875,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;3.1847,-6.1259,0;1.7701,-6.0089,0;3.998,-4.9627,0;1.2561,-5.3558,0;3.3926,-3.6732,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.1644,-4.4927,0;.3589,-3.6405,0;2.8483,1.7924,0;5.0685,-6.46,0;2.4285,-7.8067,0;4.7298,-4.056,0;-1.1946,-3.7815,0;7.2499,-1.7239,0;
Duplicates	ChEBI1890
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1890.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1890.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1890.sdf