CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15981_p0 (5317)

Formula C₁₈H₃₂N₂O₂₇S₄

MW 836.69

InChIKey VSXIOTKSXGXRCF-OLLNRBOWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 29

HB_Donor 12

HB_Acceptor 19

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 29

Lipinski_Violations 3

XLogP3 0

XLogP -11.98

logP -3.2185

PSA 501.34

MR 146.211

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1117.353

PM7_Total_Energy_ev -11694.83248

PM7_Electronic_Energy_ev -133115.68604

PM7_Dipole_Debye 8.74685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.411

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 557.13

PM7_COSMO_Volue_cubic_ang 788.03

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 10.411

PM7_Energy_Gap_ev 9.337

PM7_Global_Hardness_ev 4.6685

PM7_Global_Softness_ev 0.2142015636714148

PM7_Chemical_Potential_ev -5.7425

PM7_Electronigativity_ev 5.7425

PM7_Back_Donation_Energy_ev -1.167125

PM7_Electrophilicity_ev 3.5317881814287246

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-3-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-amino-5-hydroxy-6-(hydroxymethyl)-4-sulfooxy-tetrahydropyran-2-yl]oxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid

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)N)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)N

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)/f/h25,28,31,34,37H

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)/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:17,18,12,13,3,4,9,7,8,10,6,5,11,2,1,15,14,16,19,20,38,36,34,35,33,21,37,39,22,23,42,28,29,40,24,25,41,26,27,47,32,31,44,43,30,45,46,48,51,49,50/E:(29,30)(32,33)(35,36)(38,39)/CRV:48.6,49.6,50.6,51.6/rA:83cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-1.852,1.3271,0;-.8675,1.5027,0;-2.6736,-1.5858,0;2.3871,6.494,0;-.8675,.4975,0;-3.5382,-2.0883,0;2.7218,5.5517,0;;-3.5411,-3.0884,0;2.0775,4.7869,0;.8675,.4975,0;-2.6706,-3.591,0;1.0884,4.9663,0;-1.8031,-2.0885,0;1.3981,6.6734,0;.8675,1.5027,0;-1.5511,-4.936,0;-.6353,4.6641,0;-3.801,-.2474,0;4.1126,6.7861,0;-2.1921,.3868,0;3.5237,8.0719,0;5.3984,7.375,0;-6.0742,-3.5481,0;-6.4195,-1.5782,0;3.4035,1.9574,0;3.7489,-.0126,0;-2.7779,5.3037,0;-2.4325,3.3337,0;0,2.0104,0;-1.7972,-3.0936,0;.7437,5.9105,0;-2.4963,2.0919,0;3.8414,4.2067,0;1.1236,-1.3417,0;-4.1413,-4.7322,0;2.0079,8.3137,0;-.9113,-5.7046,0;4.8095,8.6608,0;-7.2319,-2.7358,0;4.5612,1.1451,0;-3.5902,4.146,0;-1.2077,-.4429,0;1.4725,3.1448,0;-5.2619,-2.3905,0;2.5912,.7997,0;-1.6202,4.4914,0;4.461,7.7235,0;-6.2469,-2.5632,0;3.5762,.9724,0;-2.6052,4.3187,0;-1.0404,1.9719,0;-2.3525,-1.2025,0;2.3901,6.994,0;-1.36,.5838,0;-3.7096,-1.6187,0;3.1563,5.7991,0;-.321,-.3833,0;-4.0333,-3.0006,0;2.5098,4.5356,0;1.0376,.0273,0;-2.9928,-3.9734,0;1.087,4.4663,0;-1.3103,-2.1734,0;.9673,6.9273,0;1.3597,1.4149,0;-1.1668,-4.6162,0;-1.9353,-5.2559,0;-.7216,5.1566,0;-.5489,4.1716,0;-4.2932,-.3352,0;-3.6309,.2228,0;4.4314,6.4009,0;-2.9885,2.0041,0;4.3342,4.2916,0;.9521,-1.8113,0;-4.6338,-4.8186,0;1.6891,8.699,0;-.4186,-5.6197,0;4.4907,9.046,0;-7.4033,-3.2055,0;4.7326,1.6148,0;-3.9112,4.5293,0;

Duplicates ChEBI15981_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15981_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15981_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15981_p0.sdf

Formula	C₁₈H₃₂N₂O₂₇S₄
MW	836.69
InChIKey	VSXIOTKSXGXRCF-OLLNRBOWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	29
HB_Donor	12
HB_Acceptor	19
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	29
Lipinski_Violations	3
XLogP3	0
XLogP	-11.98
logP	-3.2185
PSA	501.34
MR	146.211
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1117.353
PM7_Total_Energy_ev	-11694.83248
PM7_Electronic_Energy_ev	-133115.68604
PM7_Dipole_Debye	8.74685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.411
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	557.13
PM7_COSMO_Volue_cubic_ang	788.03
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	10.411
PM7_Energy_Gap_ev	9.337
PM7_Global_Hardness_ev	4.6685
PM7_Global_Softness_ev	0.2142015636714148
PM7_Chemical_Potential_ev	-5.7425
PM7_Electronigativity_ev	5.7425
PM7_Back_Donation_Energy_ev	-1.167125
PM7_Electrophilicity_ev	3.5317881814287246
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-3-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-amino-5-hydroxy-6-(hydroxymethyl)-4-sulfooxy-tetrahydropyran-2-yl]oxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid
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)N)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)N
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)/f/h25,28,31,34,37H
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)/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:17,18,12,13,3,4,9,7,8,10,6,5,11,2,1,15,14,16,19,20,38,36,34,35,33,21,37,39,22,23,42,28,29,40,24,25,41,26,27,47,32,31,44,43,30,45,46,48,51,49,50/E:(29,30)(32,33)(35,36)(38,39)/CRV:48.6,49.6,50.6,51.6/rA:83cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-1.852,1.3271,0;-.8675,1.5027,0;-2.6736,-1.5858,0;2.3871,6.494,0;-.8675,.4975,0;-3.5382,-2.0883,0;2.7218,5.5517,0;;-3.5411,-3.0884,0;2.0775,4.7869,0;.8675,.4975,0;-2.6706,-3.591,0;1.0884,4.9663,0;-1.8031,-2.0885,0;1.3981,6.6734,0;.8675,1.5027,0;-1.5511,-4.936,0;-.6353,4.6641,0;-3.801,-.2474,0;4.1126,6.7861,0;-2.1921,.3868,0;3.5237,8.0719,0;5.3984,7.375,0;-6.0742,-3.5481,0;-6.4195,-1.5782,0;3.4035,1.9574,0;3.7489,-.0126,0;-2.7779,5.3037,0;-2.4325,3.3337,0;0,2.0104,0;-1.7972,-3.0936,0;.7437,5.9105,0;-2.4963,2.0919,0;3.8414,4.2067,0;1.1236,-1.3417,0;-4.1413,-4.7322,0;2.0079,8.3137,0;-.9113,-5.7046,0;4.8095,8.6608,0;-7.2319,-2.7358,0;4.5612,1.1451,0;-3.5902,4.146,0;-1.2077,-.4429,0;1.4725,3.1448,0;-5.2619,-2.3905,0;2.5912,.7997,0;-1.6202,4.4914,0;4.461,7.7235,0;-6.2469,-2.5632,0;3.5762,.9724,0;-2.6052,4.3187,0;-1.0404,1.9719,0;-2.3525,-1.2025,0;2.3901,6.994,0;-1.36,.5838,0;-3.7096,-1.6187,0;3.1563,5.7991,0;-.321,-.3833,0;-4.0333,-3.0006,0;2.5098,4.5356,0;1.0376,.0273,0;-2.9928,-3.9734,0;1.087,4.4663,0;-1.3103,-2.1734,0;.9673,6.9273,0;1.3597,1.4149,0;-1.1668,-4.6162,0;-1.9353,-5.2559,0;-.7216,5.1566,0;-.5489,4.1716,0;-4.2932,-.3352,0;-3.6309,.2228,0;4.4314,6.4009,0;-2.9885,2.0041,0;4.3342,4.2916,0;.9521,-1.8113,0;-4.6338,-4.8186,0;1.6891,8.699,0;-.4186,-5.6197,0;4.4907,9.046,0;-7.4033,-3.2055,0;4.7326,1.6148,0;-3.9112,4.5293,0;
Duplicates	ChEBI15981_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15981_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15981_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15981_p0.sdf