CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27506 (7646)

Formula C₁₇H₂₂N₂O₁₀S₂

MW 478.49

InChIKey PKKMITFKYRCCOL-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 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.06

logP -0.011

PSA 213.95

MR 109.512

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.03749

PM7_Total_Energy_ev -6059.94655

PM7_Electronic_Energy_ev -53414.99634

PM7_Dipole_Debye 5.15034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 385.21

PM7_COSMO_Volue_cubic_ang 518.42

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 2.9638498367791075

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

SMILES c1ccc2c(c1)c(cn2OC)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)/Cc2cn(c3c2cccc3)OC)[C@@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,16,5,17,7,6,8,13,9,11,10,12,14,18,19,26,24,23,25,20,21,27,28,22,29,30,31/E:(24,25,26)/F:15,1,2,3,4,16,5,17,7,6,8,13,9,11,10,12,14,18,19,26,24,23,25,27,20,21,28,22,29,30,31/E:(25,26)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s10;s11;s12;;s7s9;s13;w9;s5s8;;;s13s14;s10;s11;s12;s17;;s15s19;s18;s9s14;d20d21s27s29;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s23;s24;s25;s26;s27;/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;3.981,2.4759,0;3.0028,-1.2636,0;7.0009,-1.8238,0;2.6426,-2.9578,0;2.6938,1.3169,0;.2522,-2.8237,0;1.7384,-4.1621,0;5.4854,-2.9001,0;4.2324,-6.2059,0;6.8244,-6.1131,0;3.5822,-4.1673,0;7.3829,-.8996,0;.3261,-4.236,0;3.0028,2.268,0;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;4.0849,1.9868,0;3.877,2.965,0;4.47,2.5798,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.463,-2.0148,0;6.5388,-1.6328,0;4.3854,-6.6819,0;7.3128,-6.2199,0;3.2466,-4.5378,0;7.8785,-.8339,0;-.163,-4.132,0;

Duplicates ChEBI27506

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27506.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27506.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27506.sdf

Formula	C₁₇H₂₂N₂O₁₀S₂
MW	478.49
InChIKey	PKKMITFKYRCCOL-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	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.06
logP	-0.011
PSA	213.95
MR	109.512
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.03749
PM7_Total_Energy_ev	-6059.94655
PM7_Electronic_Energy_ev	-53414.99634
PM7_Dipole_Debye	5.15034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	385.21
PM7_COSMO_Volue_cubic_ang	518.42
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	2.9638498367791075
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{Z})-2-(1-methoxyindol-3-yl)-~{N}-sulfooxy-ethanimidothioate
SMILES	c1ccc2c(c1)c(cn2OC)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)/Cc2cn(c3c2cccc3)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/f/h24H
InChI_3D	1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,16,5,17,7,6,8,13,9,11,10,12,14,18,19,26,24,23,25,20,21,27,28,22,29,30,31/E:(24,25,26)/F:15,1,2,3,4,16,5,17,7,6,8,13,9,11,10,12,14,18,19,26,24,23,25,27,20,21,28,22,29,30,31/E:(25,26)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s10;s11;s12;;s7s9;s13;w9;s5s8;;;s13s14;s10;s11;s12;s17;;s15s19;s18;s9s14;d20d21s27s29;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s23;s24;s25;s26;s27;/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;3.981,2.4759,0;3.0028,-1.2636,0;7.0009,-1.8238,0;2.6426,-2.9578,0;2.6938,1.3169,0;.2522,-2.8237,0;1.7384,-4.1621,0;5.4854,-2.9001,0;4.2324,-6.2059,0;6.8244,-6.1131,0;3.5822,-4.1673,0;7.3829,-.8996,0;.3261,-4.236,0;3.0028,2.268,0;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;4.0849,1.9868,0;3.877,2.965,0;4.47,2.5798,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.463,-2.0148,0;6.5388,-1.6328,0;4.3854,-6.6819,0;7.3128,-6.2199,0;3.2466,-4.5378,0;7.8785,-.8339,0;-.163,-4.132,0;
Duplicates	ChEBI27506
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27506.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27506.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27506.sdf