CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15981_p7 (5318)

Formula C₁₈H₂₈N₂O₂₇S₄

MW 832.66

InChIKey VSXIOTKSXGXRCF-LXPONLLPNA-J

Entry_Date 2023-11-01

Net_Charge -4

Number_Atoms 84

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 29

HB_Donor 12

HB_Acceptor 19

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 24

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 29

Lipinski_Violations 3

XLogP3 0

XLogP -14.14

logP -4.6356

PSA 502.96

MR 147.469

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1118.48341

PM7_Total_Energy_ev -11641.60332

PM7_Electronic_Energy_ev -126000.58583

PM7_Dipole_Debye 23.43334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.595

PM7_LUMO_Energy_ev 8.23

PM7_COSMO_Area_square_ang 583.7

PM7_COSMO_Volue_cubic_ang 754.87

PM7_Electron_Affinity_ev -8.23

PM7_Ionization_Energy_ev 0.595

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev 3.8175

PM7_Electronigativity_ev -3.8175

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 1.651366147308782

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-3-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-azaniumyl-5-hydroxy-6-(hydroxymethyl)-4-sulfonatooxy-tetrahydropyran-2-yl]oxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2COS(=O)(=O)[O-])O)NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)OC3C(C(C(C(O3)CO)O)OS(=O)(=O)[O-])[NH3+])[O-]

Canonical_SMILES OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)O)O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)[NH3+]

InChI 1/C18H32N2O27S4/c19-5-11(46-50(34,35)36)7(22)3(1-21)42-17(5)44-12-9(24)13(47-51(37,38)39)18(45-14(12)15(25)26)43-10-4(2-40-49(31,32)33)41-16(27)6(8(10)23)20-48(28,29)30/h3-14,16-18,20-24,27H,1-2,19H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-4/fC18H28N2O27S4/h19H/q-4

InChI_3D 1S/C18H32N2O27S4/c19-5-11(46-50(34,35)36)7(22)3(1-21)42-17(5)44-12-9(24)13(47-51(37,38)39)18(45-14(12)15(25)26)43-10-4(2-40-49(31,32)33)41-16(27)6(8(10)23)20-48(28,29)30/h3-14,16-18,20-24,27H,1-2,19H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p+1/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12+,13-,14-,16+,17-,18-/m1/s1

AuxInfo 1/1/N:17,18,12,13,3,4,9,7,8,10,6,5,11,2,1,15,14,16,19,20,38,36,34,35,21,33,37,22,23,39,28,29,42,24,25,40,26,27,41,47,32,31,44,43,30,45,46,48,51,49,50/E:(25,26)(28,29,30)(31,32,33)(34,35,36)(37,38,39)/F:m/E:m/CRV:48.6,49.6,50.6,51.6/rA:79cCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOOO-OOOOOO-O-O-O-OOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s3;s4;s11;s12;s13;s3;s4;d1;;;;;;;;;s2s16;s12s14;s13s15;s1;s7;s8;s9;s15;s17;;;;;s5s14;s10s16;s6;s11;s18;s20d22d23s39;d24d25s40s45;d26d27s41s46;d28d29s42s47;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s34;s35;s36;s37;s38;s19;/rC:-1.852,1.3271,0;-.8675,1.5027,0;-2.9287,-2.2911,0;2.3871,6.494,0;-.8675,.4975,0;-3.7933,-2.7936,0;2.7218,5.5517,0;;-3.7963,-3.7936,0;2.0775,4.7869,0;.8675,.4975,0;-2.9258,-4.2963,0;1.0884,4.9663,0;-2.0582,-2.7937,0;1.3981,6.6734,0;.8675,1.5027,0;-1.8062,-5.6413,0;-.6353,4.6641,0;-4.0561,-.9527,0;4.1126,6.7861,0;-2.4963,2.0919,0;3.5237,8.0719,0;5.3984,7.375,0;-6.3294,-4.2534,0;-6.6747,-2.2834,0;3.4035,1.9574,0;3.7489,-.0126,0;-2.7779,5.3037,0;-2.4325,3.3337,0;0,2.0104,0;-2.0523,-3.7989,0;.7437,5.9105,0;-2.1921,.3868,0;3.8414,4.2067,0;1.1236,-1.3417,0;-4.3964,-5.4375,0;2.0079,8.3137,0;-1.1665,-6.4099,0;4.8095,8.6608,0;-7.487,-3.4411,0;4.5612,1.1451,0;-3.5902,4.146,0;-1.4629,-1.1481,0;1.4725,3.1448,0;-5.517,-3.0958,0;2.5912,.7997,0;-1.6202,4.4914,0;4.461,7.7235,0;-6.502,-3.2684,0;3.5762,.9724,0;-2.6052,4.3187,0;-1.0404,1.9719,0;-2.6077,-1.9078,0;2.3901,6.994,0;-1.36,.5838,0;-3.9648,-2.3239,0;3.1563,5.7991,0;-.321,-.3833,0;-4.2885,-3.7058,0;2.5098,4.5356,0;1.0376,.0273,0;-3.2479,-4.6786,0;1.087,4.4663,0;-1.5655,-2.8786,0;.9673,6.9273,0;1.3597,1.4149,0;-1.4219,-5.3214,0;-2.1905,-5.9612,0;-.7216,5.1566,0;-.5489,4.1716,0;-3.6737,-.6305,0;-4.3783,-.5703,0;4.4314,6.4009,0;4.3342,4.2916,0;.9521,-1.8113,0;-4.8889,-5.5238,0;1.6891,8.699,0;-.6737,-6.325,0;-4.4386,-1.2748,0;

Duplicates ChEBI15981_p7;ChEBI70975

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15981_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15981_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15981_p7.sdf

Formula	C₁₈H₂₈N₂O₂₇S₄
MW	832.66
InChIKey	VSXIOTKSXGXRCF-LXPONLLPNA-J
Entry_Date	2023-11-01
Net_Charge	-4
Number_Atoms	84
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	29
HB_Donor	12
HB_Acceptor	19
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	24
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	29
Lipinski_Violations	3
XLogP3	0
XLogP	-14.14
logP	-4.6356
PSA	502.96
MR	147.469
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1118.48341
PM7_Total_Energy_ev	-11641.60332
PM7_Electronic_Energy_ev	-126000.58583
PM7_Dipole_Debye	23.43334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.595
PM7_LUMO_Energy_ev	8.23
PM7_COSMO_Area_square_ang	583.7
PM7_COSMO_Volue_cubic_ang	754.87
PM7_Electron_Affinity_ev	-8.23
PM7_Ionization_Energy_ev	0.595
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	3.8175
PM7_Electronigativity_ev	-3.8175
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	1.651366147308782
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-3-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-azaniumyl-5-hydroxy-6-(hydroxymethyl)-4-sulfonatooxy-tetrahydropyran-2-yl]oxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2COS(=O)(=O)[O-])O)NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)OC3C(C(C(C(O3)CO)O)OS(=O)(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)OS(=O)(=O)O)O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)[NH3+]
InChI	1/C18H32N2O27S4/c19-5-11(46-50(34,35)36)7(22)3(1-21)42-17(5)44-12-9(24)13(47-51(37,38)39)18(45-14(12)15(25)26)43-10-4(2-40-49(31,32)33)41-16(27)6(8(10)23)20-48(28,29)30/h3-14,16-18,20-24,27H,1-2,19H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-4/fC18H28N2O27S4/h19H/q-4
InChI_3D	1S/C18H32N2O27S4/c19-5-11(46-50(34,35)36)7(22)3(1-21)42-17(5)44-12-9(24)13(47-51(37,38)39)18(45-14(12)15(25)26)43-10-4(2-40-49(31,32)33)41-16(27)6(8(10)23)20-48(28,29)30/h3-14,16-18,20-24,27H,1-2,19H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p+1/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12+,13-,14-,16+,17-,18-/m1/s1
AuxInfo	1/1/N:17,18,12,13,3,4,9,7,8,10,6,5,11,2,1,15,14,16,19,20,38,36,34,35,21,33,37,22,23,39,28,29,42,24,25,40,26,27,41,47,32,31,44,43,30,45,46,48,51,49,50/E:(25,26)(28,29,30)(31,32,33)(34,35,36)(37,38,39)/F:m/E:m/CRV:48.6,49.6,50.6,51.6/rA:79cCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOOO-OOOOOO-O-O-O-OOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s3;s4;s11;s12;s13;s3;s4;d1;;;;;;;;;s2s16;s12s14;s13s15;s1;s7;s8;s9;s15;s17;;;;;s5s14;s10s16;s6;s11;s18;s20d22d23s39;d24d25s40s45;d26d27s41s46;d28d29s42s47;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s34;s35;s36;s37;s38;s19;/rC:-1.852,1.3271,0;-.8675,1.5027,0;-2.9287,-2.2911,0;2.3871,6.494,0;-.8675,.4975,0;-3.7933,-2.7936,0;2.7218,5.5517,0;;-3.7963,-3.7936,0;2.0775,4.7869,0;.8675,.4975,0;-2.9258,-4.2963,0;1.0884,4.9663,0;-2.0582,-2.7937,0;1.3981,6.6734,0;.8675,1.5027,0;-1.8062,-5.6413,0;-.6353,4.6641,0;-4.0561,-.9527,0;4.1126,6.7861,0;-2.4963,2.0919,0;3.5237,8.0719,0;5.3984,7.375,0;-6.3294,-4.2534,0;-6.6747,-2.2834,0;3.4035,1.9574,0;3.7489,-.0126,0;-2.7779,5.3037,0;-2.4325,3.3337,0;0,2.0104,0;-2.0523,-3.7989,0;.7437,5.9105,0;-2.1921,.3868,0;3.8414,4.2067,0;1.1236,-1.3417,0;-4.3964,-5.4375,0;2.0079,8.3137,0;-1.1665,-6.4099,0;4.8095,8.6608,0;-7.487,-3.4411,0;4.5612,1.1451,0;-3.5902,4.146,0;-1.4629,-1.1481,0;1.4725,3.1448,0;-5.517,-3.0958,0;2.5912,.7997,0;-1.6202,4.4914,0;4.461,7.7235,0;-6.502,-3.2684,0;3.5762,.9724,0;-2.6052,4.3187,0;-1.0404,1.9719,0;-2.6077,-1.9078,0;2.3901,6.994,0;-1.36,.5838,0;-3.9648,-2.3239,0;3.1563,5.7991,0;-.321,-.3833,0;-4.2885,-3.7058,0;2.5098,4.5356,0;1.0376,.0273,0;-3.2479,-4.6786,0;1.087,4.4663,0;-1.5655,-2.8786,0;.9673,6.9273,0;1.3597,1.4149,0;-1.4219,-5.3214,0;-2.1905,-5.9612,0;-.7216,5.1566,0;-.5489,4.1716,0;-3.6737,-.6305,0;-4.3783,-.5703,0;4.4314,6.4009,0;4.3342,4.2916,0;.9521,-1.8113,0;-4.8889,-5.5238,0;1.6891,8.699,0;-.6737,-6.325,0;-4.4386,-1.2748,0;
Duplicates	ChEBI15981_p7;ChEBI70975
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15981_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15981_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15981_p7.sdf