CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194047_s0_t0 (107382)

Formula C₂₇H₃₄O₁₉S

MW 694.61

InChIKey LQIDBZMXYPCUNJ-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 19

HB_Donor 12

HB_Acceptor 16

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.72

logP -3.5754

PSA 347.11

MR 148.948

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -743.69179

PM7_Total_Energy_ev -9561.43077

PM7_Electronic_Energy_ev -102353.5711

PM7_Dipole_Debye 15.78587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 555.88

PM7_COSMO_Volue_cubic_ang 724.46

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 3.154600552050473

OPENEYE_Name [(~{S})-[(3~{S})-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoyl]-6-oxo-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohexa-1,4-dien-1-yl]-[(2~{R},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl] hydrogen sulfate

SMILES c1cc(ccc1CCC(=O)C2=C(C(C(=C(C2=O)C(C3C(C(C(CO3)O)O)O)OS(=O)(=O)O)O)(C4C(C(C(C(O4)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)O)[C@@]1(O)C(=C(C(=O)CCc2ccc(cc2)O)C(=O)C(=C1O)[C@@H]([C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)OS(=O)(=O)O)O

InChI 1/C27H34O19S/c28-7-13-17(33)19(35)21(37)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)22(46-47(41,42)43)23-20(36)16(32)12(31)8-44-23/h1-2,4-5,12-13,16-17,19-23,26,28-29,31-33,35-40H,3,6-8H2,(H,41,42,43)/f/h41H

InChI_3D 1S/C27H34O19S/c28-7-13-17(33)19(35)21(37)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)22(46-47(41,42)43)23-20(36)16(32)12(31)8-44-23/h1-2,4-5,12-13,16-17,19-23,26,28-29,31-33,35-40H,3,6-8H2,(H,41,42,43)/t12-,13-,16+,17-,19+,20+,21+,22-,23+,26+,27+/m0/s1

AuxInfo 1/1/N:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,20,11,18,19,16,27,22,9,10,14,23,44,34,29,37,39,42,28,40,41,38,35,36,43,30,31,45,32,33,46,47/E:(1,2)(4,5)(41,42,43)/F:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,20,11,18,19,16,27,22,9,10,14,23,44,34,29,37,39,42,28,40,41,38,35,36,43,45,30,31,32,33,46,47/E:(1,2)(4,5)(42,43)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s7;;;s13;s14;s15;s16;s17;s18;s20;s19;s9s10s14;s5;s12s24;s21;s8s22;d11;d12;;;s13s22;s14s21;s6;s9;s10;s15;s16;s17;s18;s19;s20;s23;s26;;s27;d30d31s45s46;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:5.5455,9.7656,0;7.1718,9.1609,0;5.8958,10.7078,0;7.5221,10.1031,0;6.1853,8.9969,0;6.8859,10.8813,0;3.4144,5.893,0;2.0775,4.7869,0;2.7791,6.6653,0;1.4322,5.5575,0;3.0686,4.9546,0;5.1398,6.185,0;-.8675,1.5027,0;.068,6.8201,0;-.8675,.4975,0;.4238,7.7602,0;;-.2114,8.5326,0;.8675,.4975,0;-1.1988,8.3744,0;-1.5547,7.4343,0;.8675,1.5027,0;1.788,6.4976,0;5.8368,8.0596,0;5.4883,7.1223,0;-2.7018,6.1127,0;1.4725,3.1448,0;3.7072,4.1851,0;5.7773,5.4145,0;3.6949,3.3917,0;3.0035,1.515,0;0,2.0104,0;-.9231,6.6524,0;7.2343,11.8186,0;3.3913,8.3047,0;.4462,5.3906,0;-1.4629,-1.1481,0;1.5632,9.0885,0;1.1236,-1.3417,0;-.7873,10.1851,0;1.8525,.6702,0;-2.9179,8.7019,0;1.7968,7.4975,0;-3.3573,5.3575,0;4.2875,2.1077,0;2.4108,2.7991,0;3.3492,2.4534,0;5.0527,9.6814,0;7.49,8.7753,0;5.5759,11.092,0;8.0153,10.1851,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.0635,6.3201,0;-1.36,.5838,0;.8538,7.5051,0;-.321,-.3833,0;.2245,8.7774,0;1.0376,.0273,0;-1.1915,8.8743,0;-1.984,7.6906,0;1.3597,1.4149,0;6.3055,7.8854,0;5.3681,8.2339,0;5.0197,7.2965,0;5.957,6.9481,0;-2.3242,5.7849,0;-3.0794,6.4404,0;1.0033,3.3177,0;6.9156,12.2039,0;3.8844,8.3874,0;.2719,4.922,0;-1.9551,-1.2359,0;1.3973,9.5601,0;.9521,-1.8113,0;-.4606,10.5637,0;2.1735,.2869,0;-3.0824,9.1741,0;2.232,7.7437,0;-3.1942,4.8849,0;4.6718,2.4275,0;

Duplicates ChEBI194047_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194047_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194047_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194047_s0_t0.sdf

Formula	C₂₇H₃₄O₁₉S
MW	694.61
InChIKey	LQIDBZMXYPCUNJ-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	19
HB_Donor	12
HB_Acceptor	16
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.72
logP	-3.5754
PSA	347.11
MR	148.948
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-743.69179
PM7_Total_Energy_ev	-9561.43077
PM7_Electronic_Energy_ev	-102353.5711
PM7_Dipole_Debye	15.78587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	555.88
PM7_COSMO_Volue_cubic_ang	724.46
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	3.154600552050473
OPENEYE_Name	[(~{S})-[(3~{S})-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoyl]-6-oxo-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohexa-1,4-dien-1-yl]-[(2~{R},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl] hydrogen sulfate
SMILES	c1cc(ccc1CCC(=O)C2=C(C(C(=C(C2=O)C(C3C(C(C(CO3)O)O)O)OS(=O)(=O)O)O)(C4C(C(C(C(O4)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)O)[C@@]1(O)C(=C(C(=O)CCc2ccc(cc2)O)C(=O)C(=C1O)[C@@H]([C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)OS(=O)(=O)O)O
InChI	1/C27H34O19S/c28-7-13-17(33)19(35)21(37)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)22(46-47(41,42)43)23-20(36)16(32)12(31)8-44-23/h1-2,4-5,12-13,16-17,19-23,26,28-29,31-33,35-40H,3,6-8H2,(H,41,42,43)/f/h41H
InChI_3D	1S/C27H34O19S/c28-7-13-17(33)19(35)21(37)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)22(46-47(41,42)43)23-20(36)16(32)12(31)8-44-23/h1-2,4-5,12-13,16-17,19-23,26,28-29,31-33,35-40H,3,6-8H2,(H,41,42,43)/t12-,13-,16+,17-,19+,20+,21+,22-,23+,26+,27+/m0/s1
AuxInfo	1/1/N:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,20,11,18,19,16,27,22,9,10,14,23,44,34,29,37,39,42,28,40,41,38,35,36,43,30,31,45,32,33,46,47/E:(1,2)(4,5)(41,42,43)/F:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,20,11,18,19,16,27,22,9,10,14,23,44,34,29,37,39,42,28,40,41,38,35,36,43,45,30,31,32,33,46,47/E:(1,2)(4,5)(42,43)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s7;;;s13;s14;s15;s16;s17;s18;s20;s19;s9s10s14;s5;s12s24;s21;s8s22;d11;d12;;;s13s22;s14s21;s6;s9;s10;s15;s16;s17;s18;s19;s20;s23;s26;;s27;d30d31s45s46;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:5.5455,9.7656,0;7.1718,9.1609,0;5.8958,10.7078,0;7.5221,10.1031,0;6.1853,8.9969,0;6.8859,10.8813,0;3.4144,5.893,0;2.0775,4.7869,0;2.7791,6.6653,0;1.4322,5.5575,0;3.0686,4.9546,0;5.1398,6.185,0;-.8675,1.5027,0;.068,6.8201,0;-.8675,.4975,0;.4238,7.7602,0;;-.2114,8.5326,0;.8675,.4975,0;-1.1988,8.3744,0;-1.5547,7.4343,0;.8675,1.5027,0;1.788,6.4976,0;5.8368,8.0596,0;5.4883,7.1223,0;-2.7018,6.1127,0;1.4725,3.1448,0;3.7072,4.1851,0;5.7773,5.4145,0;3.6949,3.3917,0;3.0035,1.515,0;0,2.0104,0;-.9231,6.6524,0;7.2343,11.8186,0;3.3913,8.3047,0;.4462,5.3906,0;-1.4629,-1.1481,0;1.5632,9.0885,0;1.1236,-1.3417,0;-.7873,10.1851,0;1.8525,.6702,0;-2.9179,8.7019,0;1.7968,7.4975,0;-3.3573,5.3575,0;4.2875,2.1077,0;2.4108,2.7991,0;3.3492,2.4534,0;5.0527,9.6814,0;7.49,8.7753,0;5.5759,11.092,0;8.0153,10.1851,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.0635,6.3201,0;-1.36,.5838,0;.8538,7.5051,0;-.321,-.3833,0;.2245,8.7774,0;1.0376,.0273,0;-1.1915,8.8743,0;-1.984,7.6906,0;1.3597,1.4149,0;6.3055,7.8854,0;5.3681,8.2339,0;5.0197,7.2965,0;5.957,6.9481,0;-2.3242,5.7849,0;-3.0794,6.4404,0;1.0033,3.3177,0;6.9156,12.2039,0;3.8844,8.3874,0;.2719,4.922,0;-1.9551,-1.2359,0;1.3973,9.5601,0;.9521,-1.8113,0;-.4606,10.5637,0;2.1735,.2869,0;-3.0824,9.1741,0;2.232,7.7437,0;-3.1942,4.8849,0;4.6718,2.4275,0;
Duplicates	ChEBI194047_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194047_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194047_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194047_s0_t0.sdf