CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184699_s0 (99394)

Formula C₂₇H₂₄O₂₁S

MW 716.53

InChIKey DEIIRWIQPPZRBF-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 21

HB_Donor 11

HB_Acceptor 16

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -4

logP 0.2799

PSA 362.41

MR 153.057

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -798.01601

PM7_Total_Energy_ev -10017.28823

PM7_Electronic_Energy_ev -105367.90057

PM7_Dipole_Debye 7.424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -1.575

PM7_COSMO_Area_square_ang 520.67

PM7_COSMO_Volue_cubic_ang 715.12

PM7_Electron_Affinity_ev 1.575

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -5.4105

PM7_Electronigativity_ev 5.4105

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 3.8161270043019164

OPENEYE_Name [(2~{S},3~{S},4~{R},5~{R},6~{S})-3-(3,5-dihydroxy-4-sulfooxy-benzoyl)oxy-5-hydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-4-yl] 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2C(C(OC(C2O)OC(=O)c3cc(c(c(c3)O)O)O)CO)OC(=O)c4cc(c(c(c4)O)OS(=O)(=O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)OS(=O)(=O)O)OC(=O)c1cc(O)c(c(c1)O)O)O

InChI 1/C27H24O21S/c28-7-17-22(45-24(38)10-5-15(33)21(16(34)6-10)48-49(41,42)43)23(46-25(39)8-1-11(29)18(35)12(30)2-8)20(37)27(44-17)47-26(40)9-3-13(31)19(36)14(32)4-9/h1-6,17,20,22-23,27-37H,7H2,(H,41,42,43)/f/h41H

InChI_3D 1S/C27H24O21S/c28-7-17-22(45-24(38)10-5-15(33)21(16(34)6-10)48-49(41,42)43)23(46-25(39)8-1-11(29)18(35)12(30)2-8)20(37)27(44-17)47-26(40)9-3-13(31)19(36)14(32)4-9/h1-6,17,20,22-23,27-37H,7H2,(H,41,42,43)/t17-,20+,22-,23+,27-/m0/s1

AuxInfo 1/1/N:1,2,5,6,3,4,27,7,9,8,10,11,12,13,14,15,25,16,17,24,18,23,22,20,19,21,26,43,34,35,36,37,38,39,40,41,42,29,28,30,31,32,44,33,47,46,48,45,49/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)(29,30)(31,32)(33,34)(41,42,43)/F:1,2,5,6,3,4,27,7,9,8,10,11,12,13,14,15,25,16,17,24,18,23,22,20,19,21,26,43,34,35,36,37,38,39,40,41,42,29,28,30,44,31,32,33,47,46,48,45,49/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)(29,30)(31,32)(33,34)(42,43)/CRV:49.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;s1;d2;s5;d6;s3;d4;d10s11;d12s13;d14s15;s7;s8;s9;;s22;s22;s23;s24;s25;d19;d20;d21;;;s25s26;s10;s11;s12;s13;s14;s15;s16;s17;s24;s27;;s18;s19s22;s20s23;s21s26;d31d32s44s45;s1;s2;s3;s4;s5;s6;s22;s23;s24;s25;s26;s27;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:1.077,-3.9861,0;2.4072,-2.8721,0;-3.7725,-2.4367,0;-2.141,-3.027,0;.2771,4.9147,0;1.9052,4.3149,0;1.4227,-3.0477,0;-2.7875,-2.264,0;.9192,4.1479,0;1.7224,-4.7567,0;3.0526,-3.6428,0;.6247,5.8579,0;2.2527,5.2581,0;-4.1145,-3.382,0;-2.483,-3.9722,0;2.7135,-4.589,0;1.6142,6.0344,0;-3.4715,-4.1545,0;.7807,-2.281,0;-2.4473,-1.3237,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.2043,-2.4537,0;-3.0916,-.5589,0;-.412,3.0398,0;-4.9717,-4.2859,0;-4.6206,-6.2549,0;0,2.0104,0;1.3767,-5.6951,0;4.037,-3.4672,0;-.0174,6.6246,0;3.2387,5.4249,0;-5.8382,-3.6841,0;-1.8365,-4.7351,0;3.3555,-5.3557,0;1.9599,6.9727,0;2.5912,.7997,0;-3.5748,1.0198,0;-5.7806,-5.446,0;-3.8117,-5.0949,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;-4.7961,-5.2704,0;.5844,-4.0717,0;2.578,-2.4022,0;-4.0941,-2.0539,0;-1.6489,-2.9385,0;-.2155,4.8291,0;2.2245,3.9301,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;.884,-5.78,0;4.3592,-3.8496,0;-.5099,6.5382,0;3.4129,5.8936,0;-6.1592,-3.3008,0;-2.0052,-5.2058,0;3.184,-5.8253,0;1.64,7.357,0;2.9122,.4164,0;-3.8969,1.4022,0;-6.1027,-5.0636,0;

Duplicates ChEBI184699_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184699_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184699_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184699_s0.sdf

Formula	C₂₇H₂₄O₂₁S
MW	716.53
InChIKey	DEIIRWIQPPZRBF-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	21
HB_Donor	11
HB_Acceptor	16
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-4
logP	0.2799
PSA	362.41
MR	153.057
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-798.01601
PM7_Total_Energy_ev	-10017.28823
PM7_Electronic_Energy_ev	-105367.90057
PM7_Dipole_Debye	7.424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-1.575
PM7_COSMO_Area_square_ang	520.67
PM7_COSMO_Volue_cubic_ang	715.12
PM7_Electron_Affinity_ev	1.575
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-5.4105
PM7_Electronigativity_ev	5.4105
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	3.8161270043019164
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{R},6~{S})-3-(3,5-dihydroxy-4-sulfooxy-benzoyl)oxy-5-hydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-4-yl] 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2C(C(OC(C2O)OC(=O)c3cc(c(c(c3)O)O)O)CO)OC(=O)c4cc(c(c(c4)O)OS(=O)(=O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)OS(=O)(=O)O)OC(=O)c1cc(O)c(c(c1)O)O)O
InChI	1/C27H24O21S/c28-7-17-22(45-24(38)10-5-15(33)21(16(34)6-10)48-49(41,42)43)23(46-25(39)8-1-11(29)18(35)12(30)2-8)20(37)27(44-17)47-26(40)9-3-13(31)19(36)14(32)4-9/h1-6,17,20,22-23,27-37H,7H2,(H,41,42,43)/f/h41H
InChI_3D	1S/C27H24O21S/c28-7-17-22(45-24(38)10-5-15(33)21(16(34)6-10)48-49(41,42)43)23(46-25(39)8-1-11(29)18(35)12(30)2-8)20(37)27(44-17)47-26(40)9-3-13(31)19(36)14(32)4-9/h1-6,17,20,22-23,27-37H,7H2,(H,41,42,43)/t17-,20+,22-,23+,27-/m0/s1
AuxInfo	1/1/N:1,2,5,6,3,4,27,7,9,8,10,11,12,13,14,15,25,16,17,24,18,23,22,20,19,21,26,43,34,35,36,37,38,39,40,41,42,29,28,30,31,32,44,33,47,46,48,45,49/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)(29,30)(31,32)(33,34)(41,42,43)/F:1,2,5,6,3,4,27,7,9,8,10,11,12,13,14,15,25,16,17,24,18,23,22,20,19,21,26,43,34,35,36,37,38,39,40,41,42,29,28,30,44,31,32,33,47,46,48,45,49/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)(29,30)(31,32)(33,34)(42,43)/CRV:49.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;s1;d2;s5;d6;s3;d4;d10s11;d12s13;d14s15;s7;s8;s9;;s22;s22;s23;s24;s25;d19;d20;d21;;;s25s26;s10;s11;s12;s13;s14;s15;s16;s17;s24;s27;;s18;s19s22;s20s23;s21s26;d31d32s44s45;s1;s2;s3;s4;s5;s6;s22;s23;s24;s25;s26;s27;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:1.077,-3.9861,0;2.4072,-2.8721,0;-3.7725,-2.4367,0;-2.141,-3.027,0;.2771,4.9147,0;1.9052,4.3149,0;1.4227,-3.0477,0;-2.7875,-2.264,0;.9192,4.1479,0;1.7224,-4.7567,0;3.0526,-3.6428,0;.6247,5.8579,0;2.2527,5.2581,0;-4.1145,-3.382,0;-2.483,-3.9722,0;2.7135,-4.589,0;1.6142,6.0344,0;-3.4715,-4.1545,0;.7807,-2.281,0;-2.4473,-1.3237,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.2043,-2.4537,0;-3.0916,-.5589,0;-.412,3.0398,0;-4.9717,-4.2859,0;-4.6206,-6.2549,0;0,2.0104,0;1.3767,-5.6951,0;4.037,-3.4672,0;-.0174,6.6246,0;3.2387,5.4249,0;-5.8382,-3.6841,0;-1.8365,-4.7351,0;3.3555,-5.3557,0;1.9599,6.9727,0;2.5912,.7997,0;-3.5748,1.0198,0;-5.7806,-5.446,0;-3.8117,-5.0949,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;-4.7961,-5.2704,0;.5844,-4.0717,0;2.578,-2.4022,0;-4.0941,-2.0539,0;-1.6489,-2.9385,0;-.2155,4.8291,0;2.2245,3.9301,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;.884,-5.78,0;4.3592,-3.8496,0;-.5099,6.5382,0;3.4129,5.8936,0;-6.1592,-3.3008,0;-2.0052,-5.2058,0;3.184,-5.8253,0;1.64,7.357,0;2.9122,.4164,0;-3.8969,1.4022,0;-6.1027,-5.0636,0;
Duplicates	ChEBI184699_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184699_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184699_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184699_s0.sdf