CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194044_s0_t0 (107376)

Formula C₂₇H₃₄O₁₉S

MW 694.61

InChIKey ZGKAHFPPVIOIOA-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 -6.04

logP -3.5754

PSA 347.11

MR 148.948

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -754.10489

PM7_Total_Energy_ev -9561.84963

PM7_Electronic_Energy_ev -101818.7029

PM7_Dipole_Debye 7.78285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -1.394

PM7_COSMO_Area_square_ang 564.61

PM7_COSMO_Volue_cubic_ang 726.02

PM7_Electron_Affinity_ev 1.394

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -5.2795

PM7_Electronigativity_ev 5.2795

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 3.586812540213615

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{S})-4,5-dihydroxy-2-[(~{S})-hydroxy-[(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]methyl]tetrahydropyran-3-yl] hydrogen sulfate

SMILES c1cc(ccc1CCC(=O)C2=C(C(C(=C(C2=O)C(C3C(C(C(CO3)O)O)OS(=O)(=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]1OS(=O)(=O)O)O)O)O)O

InChI 1/C27H34O19S/c28-7-13-17(33)20(36)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)19(35)22-23(46-47(41,42)43)16(32)12(31)8-44-22/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)20(36)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)19(35)22-23(46-47(41,42)43)16(32)12(31)8-44-22/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:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,19,11,27,18,16,22,20,9,10,14,23,43,34,29,37,39,41,28,44,40,38,35,36,42,30,31,45,32,33,46,47/E:(1,2)(4,5)(41,42,43)/F:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,19,11,27,18,16,22,20,9,10,14,23,43,34,29,37,39,41,28,44,40,38,35,36,42,45,30,31,32,33,46,47/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;s18;s17;s19;s20;s9s10s14;s5;s12s24;s21;s8s22;d11;d12;;;s13s22;s14s21;s6;s9;s10;s15;s16;s17;s18;s19;s23;s26;s27;;s20;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:-2.1594,5.8042,0;-2.459,7.5131,0;-3.1495,5.6306,0;-3.4491,7.3396,0;-1.8192,6.7446,0;-3.7994,6.3974,0;1.7778,6.4959,0;2.0775,4.7869,0;2.7623,6.6715,0;3.0686,4.9546,0;1.4321,5.5576,0;1.1358,7.2626,0;-.8675,1.5027,0;4.9258,5.0303,0;-.8675,.4975,0;5.265,5.9766,0;;6.2494,6.1522,0;6.8982,5.3912,0;.8675,.4975,0;6.5591,4.4449,0;.8675,1.5027,0;3.4077,5.9008,0;-.8342,6.9173,0;.1508,7.0899,0;6.5746,2.695,0;1.4725,3.1448,0;.4469,5.3863,0;1.4787,8.202,0;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;5.5711,4.2597,0;-4.7843,6.2247,0;3.3601,8.3162,0;4.1921,3.6129,0;-1.4629,-1.1481,0;5.2597,7.7265,0;1.1236,-1.3417,0;7.7598,7.0361,0;8.4189,4.5251,0;4.0497,6.6675,0;6.5834,1.695,0;.5342,3.4905,0;4.5612,1.1451,0;2.5912,.7997,0;3.5762,.9724,0;-1.8378,5.4213,0;-2.2868,7.9826,0;-3.3196,5.1604,0;-3.769,7.7238,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.6048,4.647,0;-1.36,.5838,0;4.7722,6.0614,0;-.321,-.3833,0;6.0766,6.6214,0;7.217,5.7764,0;1.0376,.0273,0;7.0521,4.3615,0;1.3597,1.4149,0;-.9205,7.4097,0;-.7478,6.4248,0;.2371,6.5974,0;.0645,7.5824,0;6.0746,2.6906,0;7.0745,2.6994,0;1.9417,2.9719,0;-4.9558,5.7551,0;3.0385,8.6991,0;4.6846,3.6993,0;-1.9551,-1.2359,0;5.692,7.9778,0;.9521,-1.8113,0;7.7569,7.5361,0;8.8504,4.7776,0;3.8782,7.1372,0;6.1526,1.4412,0;.4493,3.9833,0;4.7326,1.6148,0;

Duplicates ChEBI194044_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194044_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194044_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194044_s0_t0.sdf

Formula	C₂₇H₃₄O₁₉S
MW	694.61
InChIKey	ZGKAHFPPVIOIOA-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	-6.04
logP	-3.5754
PSA	347.11
MR	148.948
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-754.10489
PM7_Total_Energy_ev	-9561.84963
PM7_Electronic_Energy_ev	-101818.7029
PM7_Dipole_Debye	7.78285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-1.394
PM7_COSMO_Area_square_ang	564.61
PM7_COSMO_Volue_cubic_ang	726.02
PM7_Electron_Affinity_ev	1.394
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-5.2795
PM7_Electronigativity_ev	5.2795
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	3.586812540213615
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{S})-4,5-dihydroxy-2-[(~{S})-hydroxy-[(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]methyl]tetrahydropyran-3-yl] hydrogen sulfate
SMILES	c1cc(ccc1CCC(=O)C2=C(C(C(=C(C2=O)C(C3C(C(C(CO3)O)O)OS(=O)(=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]1OS(=O)(=O)O)O)O)O)O
InChI	1/C27H34O19S/c28-7-13-17(33)20(36)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)19(35)22-23(46-47(41,42)43)16(32)12(31)8-44-22/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)20(36)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)19(35)22-23(46-47(41,42)43)16(32)12(31)8-44-22/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:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,19,11,27,18,16,22,20,9,10,14,23,43,34,29,37,39,41,28,44,40,38,35,36,42,30,31,45,32,33,46,47/E:(1,2)(4,5)(41,42,43)/F:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,19,11,27,18,16,22,20,9,10,14,23,43,34,29,37,39,41,28,44,40,38,35,36,42,45,30,31,32,33,46,47/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;s18;s17;s19;s20;s9s10s14;s5;s12s24;s21;s8s22;d11;d12;;;s13s22;s14s21;s6;s9;s10;s15;s16;s17;s18;s19;s23;s26;s27;;s20;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:-2.1594,5.8042,0;-2.459,7.5131,0;-3.1495,5.6306,0;-3.4491,7.3396,0;-1.8192,6.7446,0;-3.7994,6.3974,0;1.7778,6.4959,0;2.0775,4.7869,0;2.7623,6.6715,0;3.0686,4.9546,0;1.4321,5.5576,0;1.1358,7.2626,0;-.8675,1.5027,0;4.9258,5.0303,0;-.8675,.4975,0;5.265,5.9766,0;;6.2494,6.1522,0;6.8982,5.3912,0;.8675,.4975,0;6.5591,4.4449,0;.8675,1.5027,0;3.4077,5.9008,0;-.8342,6.9173,0;.1508,7.0899,0;6.5746,2.695,0;1.4725,3.1448,0;.4469,5.3863,0;1.4787,8.202,0;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;5.5711,4.2597,0;-4.7843,6.2247,0;3.3601,8.3162,0;4.1921,3.6129,0;-1.4629,-1.1481,0;5.2597,7.7265,0;1.1236,-1.3417,0;7.7598,7.0361,0;8.4189,4.5251,0;4.0497,6.6675,0;6.5834,1.695,0;.5342,3.4905,0;4.5612,1.1451,0;2.5912,.7997,0;3.5762,.9724,0;-1.8378,5.4213,0;-2.2868,7.9826,0;-3.3196,5.1604,0;-3.769,7.7238,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.6048,4.647,0;-1.36,.5838,0;4.7722,6.0614,0;-.321,-.3833,0;6.0766,6.6214,0;7.217,5.7764,0;1.0376,.0273,0;7.0521,4.3615,0;1.3597,1.4149,0;-.9205,7.4097,0;-.7478,6.4248,0;.2371,6.5974,0;.0645,7.5824,0;6.0746,2.6906,0;7.0745,2.6994,0;1.9417,2.9719,0;-4.9558,5.7551,0;3.0385,8.6991,0;4.6846,3.6993,0;-1.9551,-1.2359,0;5.692,7.9778,0;.9521,-1.8113,0;7.7569,7.5361,0;8.8504,4.7776,0;3.8782,7.1372,0;6.1526,1.4412,0;.4493,3.9833,0;4.7326,1.6148,0;
Duplicates	ChEBI194044_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194044_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194044_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194044_s0_t0.sdf