CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18137_p7 (6851)

Formula C₁₈H₂₉N₂O₂₄S₃

MW 753.61

InChIKey JAXHHZAWQAGVNS-MMSXSUNNNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 80

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 26

HB_Donor 12

HB_Acceptor 17

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 22

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -12.35

logP -5.5435

PSA 451.21

MR 137.01

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1037.46405

PM7_Total_Energy_ev -10594.08839

PM7_Electronic_Energy_ev -114339.49305

PM7_Dipole_Debye 23.99795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.353

PM7_LUMO_Energy_ev 6.198

PM7_COSMO_Area_square_ang 523.46

PM7_COSMO_Volue_cubic_ang 702.07

PM7_Electron_Affinity_ev -6.198

PM7_Ionization_Energy_ev 2.353

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev 1.9225

PM7_Electronigativity_ev -1.9225

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 0.4322308794293065

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)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)O)[NH3+])[O-]

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

InChI 1/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/p-3/fC18H29N2O24S3/h19H/q-3

InChI_3D 1S/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/p+1/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1

AuxInfo 1/1/N:17,18,12,13,3,4,9,6,7,8,10,5,11,2,1,15,14,16,19,20,37,35,32,33,34,21,31,36,22,23,38,26,27,40,24,25,39,44,30,29,42,41,28,43,45,47,46/E:(26,27)(29,30,31)(32,33,34)(35,36,37)/F:m/E:m/CRV:45.6,46.6,47.6/rA:76cCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOO-OOOOOOO-O-O-OOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s3;s4;s11;s12;s13;s3;s4;d1;;;;;;;s2s16;s12s14;s13s15;s1;s6;s7;s8;s9;s15;s17;;;;s5s14;s10s16;s11;s18;s20d22d23s38;d24d25s39s43;d26d27s40s44;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s32;s33;s34;s35;s36;s37;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;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;-5.517,-3.0958,0;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;4.5612,1.1451,0;-3.5902,4.146,0;-1.4629,-1.1481,0;1.4725,3.1448,0;2.5912,.7997,0;-1.6202,4.4914,0;4.461,7.7235,0;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;-5.8381,-2.7124,0;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 ChEBI18137_p7;ChEBI58388

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18137_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18137_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18137_p7.sdf

Formula	C₁₈H₂₉N₂O₂₄S₃
MW	753.61
InChIKey	JAXHHZAWQAGVNS-MMSXSUNNNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	80
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	26
HB_Donor	12
HB_Acceptor	17
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	22
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-12.35
logP	-5.5435
PSA	451.21
MR	137.01
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1037.46405
PM7_Total_Energy_ev	-10594.08839
PM7_Electronic_Energy_ev	-114339.49305
PM7_Dipole_Debye	23.99795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.353
PM7_LUMO_Energy_ev	6.198
PM7_COSMO_Area_square_ang	523.46
PM7_COSMO_Volue_cubic_ang	702.07
PM7_Electron_Affinity_ev	-6.198
PM7_Ionization_Energy_ev	2.353
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	1.9225
PM7_Electronigativity_ev	-1.9225
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	0.4322308794293065
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)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)O)[NH3+])[O-]
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](O[C@H]2C(=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@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/p-3/fC18H29N2O24S3/h19H/q-3
InChI_3D	1S/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/p+1/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1
AuxInfo	1/1/N:17,18,12,13,3,4,9,6,7,8,10,5,11,2,1,15,14,16,19,20,37,35,32,33,34,21,31,36,22,23,38,26,27,40,24,25,39,44,30,29,42,41,28,43,45,47,46/E:(26,27)(29,30,31)(32,33,34)(35,36,37)/F:m/E:m/CRV:45.6,46.6,47.6/rA:76cCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOO-OOOOOOO-O-O-OOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s3;s4;s11;s12;s13;s3;s4;d1;;;;;;;s2s16;s12s14;s13s15;s1;s6;s7;s8;s9;s15;s17;;;;s5s14;s10s16;s11;s18;s20d22d23s38;d24d25s39s43;d26d27s40s44;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s32;s33;s34;s35;s36;s37;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;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;-5.517,-3.0958,0;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;4.5612,1.1451,0;-3.5902,4.146,0;-1.4629,-1.1481,0;1.4725,3.1448,0;2.5912,.7997,0;-1.6202,4.4914,0;4.461,7.7235,0;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;-5.8381,-2.7124,0;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	ChEBI18137_p7;ChEBI58388
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18137_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18137_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18137_p7.sdf