CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194050_s0_t1 (107389)

Formula C₂₇H₃₂O₁₉S

MW 692.6

InChIKey DDRHOIUVWNPSLX-KDSCMLHBNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 19

HB_Donor 11

HB_Acceptor 16

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -7.27

logP -4.2022

PSA 343.95

MR 148.05

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -846.38211

PM7_Total_Energy_ev -9538.86637

PM7_Electronic_Energy_ev -100899.22018

PM7_Dipole_Debye 6.99329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.876

PM7_LUMO_Energy_ev 3.364

PM7_COSMO_Area_square_ang 551.97

PM7_COSMO_Volue_cubic_ang 707.63

PM7_Electron_Affinity_ev -3.364

PM7_Ionization_Energy_ev 3.876

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -0.256

PM7_Electronigativity_ev 0.256

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 0.00905193370165746

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-2-[(1~{S},5~{S})-1-hydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-5-[(~{S})-hydroxy-[(2~{S},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-4-oxido-2,6-dioxo-cyclohex-3-en-1-yl]-6-(hydroxymethyl)tetrahydropyran-3-yl] sulfate

SMILES c1cc(ccc1CCC(=O)C2=C(C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)OS(=O)(=O)[O-])O)C(C4C(C(C(CO4)O)O)O)O)[O-])O

Canonical_SMILES OC[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)[C@@]1(O)C(=O)C(=C([C@@H](C1=O)[C@@H]([C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)O)O)C(=O)CCc1ccc(cc1)O

InChI 1/C27H34O19S/c28-7-13-17(33)21(37)23(46-47(41,42)43)26(45-13)27(40)24(38)14(11(30)6-3-9-1-4-10(29)5-2-9)18(34)15(25(27)39)19(35)22-20(36)16(32)12(31)8-44-22/h1-2,4-5,12-13,15-17,19-23,26,28-29,31-37,40H,3,6-8H2,(H,41,42,43)/p-2/fC27H32O19S/h34h/q-2

InChI_3D 1S/C27H34O19S/c28-7-13-17(33)21(37)23(46-47(41,42)43)26(45-13)27(40)24(38)14(11(30)6-3-9-1-4-10(29)5-2-9)18(34)15(25(27)39)19(35)22-20(36)16(32)12(31)8-44-22/h1-2,4-5,12-13,15-17,19-23,26,28-29,31-37,40H,3,6-8H2,(H,41,42,43)/t12-,13-,15+,16+,17-,19-,20+,21+,22-,23+,26+,27+/m0/s1

AuxInfo 1/1/N:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,20,11,27,19,18,22,16,9,10,14,23,43,34,29,37,38,41,28,44,40,39,35,36,42,30,31,45,32,33,46,47/E:(1,2)(4,5)(41,42,43)/F:m/E:m/CRV:47.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;d7s8;s7;;;s13;s14;s15;s16;s17;s18;s20;s19;s9s10s14;s5;s12s24;s21;s8s22;s11;d12;;;s13s22;s14s21;s6;d9;d10;s15;s17;s18;s19;s20;s23;s26;s27;;s16;d30d31s45s46;s1;s2;s3;s4;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s34;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-.5177,8.2871,0;.3498,9.7896,0;-1.3882,8.7897,0;-.5207,10.2922,0;.3469,8.7896,0;-1.3941,9.7948,0;2.945,6.2896,0;2.0775,4.7869,0;3.8125,5.7921,0;2.945,4.2792,0;2.0775,5.7921,0;2.945,7.2896,0;-.8675,1.5027,0;5.5353,5.0942,0;-.8675,.4975,0;5.5353,4.089,0;;6.4028,3.5915,0;.8675,.4975,0;7.2703,4.089,0;7.2703,5.0942,0;.8675,1.5027,0;3.8125,4.7869,0;1.2129,8.2896,0;2.079,7.7896,0;7.8753,6.7363,0;1.4725,3.1448,0;1.2122,6.2933,0;3.811,7.7896,0;5.5401,1.1628,0;3.6594,1.8432,0;0,2.0104,0;6.4028,5.6019,0;-2.2602,10.2948,0;4.6778,6.2933,0;2.945,3.2792,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;7.5264,2.2498,0;2.5912,.7997,0;8.994,4.3912,0;4.1582,3.8485,0;8.221,7.6746,0;.5342,3.4905,0;4.2596,.5626,0;4.94,2.4433,0;4.5998,1.503,0;-.5169,7.7871,0;.7832,10.039,0;-1.8205,8.5384,0;-.5192,10.7922,0;1.5853,4.8747,0;-1.3597,1.4149,0;-1.0404,1.9719,0;5.3625,5.5633,0;-1.36,.5838,0;5.0428,4.1753,0;-.321,-.3833,0;6.0818,3.2081,0;1.0376,.0273,0;7.4404,3.6188,0;7.7625,5.0064,0;1.3597,1.4149,0;1.4629,8.7226,0;.9629,7.8566,0;1.829,7.3566,0;2.329,8.2226,0;7.4061,6.9091,0;8.3445,6.5634,0;1.9417,2.9719,0;-2.6932,10.0448,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.3549,1.7801,0;2.9122,.4164,0;9.315,4.0078,0;3.8383,3.4643,0;7.9011,8.0589,0;.4493,3.9833,0;

Duplicates ChEBI194050_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194050_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194050_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194050_s0_t1.sdf

Formula	C₂₇H₃₂O₁₉S
MW	692.6
InChIKey	DDRHOIUVWNPSLX-KDSCMLHBNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	19
HB_Donor	11
HB_Acceptor	16
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-7.27
logP	-4.2022
PSA	343.95
MR	148.05
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-846.38211
PM7_Total_Energy_ev	-9538.86637
PM7_Electronic_Energy_ev	-100899.22018
PM7_Dipole_Debye	6.99329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.876
PM7_LUMO_Energy_ev	3.364
PM7_COSMO_Area_square_ang	551.97
PM7_COSMO_Volue_cubic_ang	707.63
PM7_Electron_Affinity_ev	-3.364
PM7_Ionization_Energy_ev	3.876
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-0.256
PM7_Electronigativity_ev	0.256
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	0.00905193370165746
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-2-[(1~{S},5~{S})-1-hydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-5-[(~{S})-hydroxy-[(2~{S},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-4-oxido-2,6-dioxo-cyclohex-3-en-1-yl]-6-(hydroxymethyl)tetrahydropyran-3-yl] sulfate
SMILES	c1cc(ccc1CCC(=O)C2=C(C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)OS(=O)(=O)[O-])O)C(C4C(C(C(CO4)O)O)O)O)[O-])O
Canonical_SMILES	OC[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)[C@@]1(O)C(=O)C(=C([C@@H](C1=O)[C@@H]([C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)O)O)C(=O)CCc1ccc(cc1)O
InChI	1/C27H34O19S/c28-7-13-17(33)21(37)23(46-47(41,42)43)26(45-13)27(40)24(38)14(11(30)6-3-9-1-4-10(29)5-2-9)18(34)15(25(27)39)19(35)22-20(36)16(32)12(31)8-44-22/h1-2,4-5,12-13,15-17,19-23,26,28-29,31-37,40H,3,6-8H2,(H,41,42,43)/p-2/fC27H32O19S/h34h/q-2
InChI_3D	1S/C27H34O19S/c28-7-13-17(33)21(37)23(46-47(41,42)43)26(45-13)27(40)24(38)14(11(30)6-3-9-1-4-10(29)5-2-9)18(34)15(25(27)39)19(35)22-20(36)16(32)12(31)8-44-22/h1-2,4-5,12-13,15-17,19-23,26,28-29,31-37,40H,3,6-8H2,(H,41,42,43)/t12-,13-,15+,16+,17-,19-,20+,21+,22-,23+,26+,27+/m0/s1
AuxInfo	1/1/N:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,20,11,27,19,18,22,16,9,10,14,23,43,34,29,37,38,41,28,44,40,39,35,36,42,30,31,45,32,33,46,47/E:(1,2)(4,5)(41,42,43)/F:m/E:m/CRV:47.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;d7s8;s7;;;s13;s14;s15;s16;s17;s18;s20;s19;s9s10s14;s5;s12s24;s21;s8s22;s11;d12;;;s13s22;s14s21;s6;d9;d10;s15;s17;s18;s19;s20;s23;s26;s27;;s16;d30d31s45s46;s1;s2;s3;s4;s8;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s34;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-.5177,8.2871,0;.3498,9.7896,0;-1.3882,8.7897,0;-.5207,10.2922,0;.3469,8.7896,0;-1.3941,9.7948,0;2.945,6.2896,0;2.0775,4.7869,0;3.8125,5.7921,0;2.945,4.2792,0;2.0775,5.7921,0;2.945,7.2896,0;-.8675,1.5027,0;5.5353,5.0942,0;-.8675,.4975,0;5.5353,4.089,0;;6.4028,3.5915,0;.8675,.4975,0;7.2703,4.089,0;7.2703,5.0942,0;.8675,1.5027,0;3.8125,4.7869,0;1.2129,8.2896,0;2.079,7.7896,0;7.8753,6.7363,0;1.4725,3.1448,0;1.2122,6.2933,0;3.811,7.7896,0;5.5401,1.1628,0;3.6594,1.8432,0;0,2.0104,0;6.4028,5.6019,0;-2.2602,10.2948,0;4.6778,6.2933,0;2.945,3.2792,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;7.5264,2.2498,0;2.5912,.7997,0;8.994,4.3912,0;4.1582,3.8485,0;8.221,7.6746,0;.5342,3.4905,0;4.2596,.5626,0;4.94,2.4433,0;4.5998,1.503,0;-.5169,7.7871,0;.7832,10.039,0;-1.8205,8.5384,0;-.5192,10.7922,0;1.5853,4.8747,0;-1.3597,1.4149,0;-1.0404,1.9719,0;5.3625,5.5633,0;-1.36,.5838,0;5.0428,4.1753,0;-.321,-.3833,0;6.0818,3.2081,0;1.0376,.0273,0;7.4404,3.6188,0;7.7625,5.0064,0;1.3597,1.4149,0;1.4629,8.7226,0;.9629,7.8566,0;1.829,7.3566,0;2.329,8.2226,0;7.4061,6.9091,0;8.3445,6.5634,0;1.9417,2.9719,0;-2.6932,10.0448,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.3549,1.7801,0;2.9122,.4164,0;9.315,4.0078,0;3.8383,3.4643,0;7.9011,8.0589,0;.4493,3.9833,0;
Duplicates	ChEBI194050_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194050_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194050_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194050_s0_t1.sdf