CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185388_s0 (100020)

Formula C₃₆H₃₆O₁₉S

MW 804.73

InChIKey ZLDDUXYVPFLYJJ-SVWNECTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 98

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 19

HB_Donor 13

HB_Acceptor 15

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -4.48

logP 1.7122

PSA 342.43

MR 187.768

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -720.27843

PM7_Total_Energy_ev -10694.47344

PM7_Electronic_Energy_ev -129991.51484

PM7_Dipole_Debye 8.58373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 611.63

PM7_COSMO_Volue_cubic_ang 846.15

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.5275537150970186

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{R},6~{S})-2-[(2~{S},3~{R},4~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-[(2~{S},3~{R})-3,5,7-trihydroxy-2-(3-hydroxyphenyl)chroman-8-yl]chroman-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfate

SMILES c1cc(cc(c1)O)C2C(Cc3c(c(c(cc3O)O)C4c5c(c(c(cc5O)O)C6C(C(C(C(O6)CO)O)O)OS(=O)(=O)O)OC(C4O)c7ccc(c(c7)O)O)O2)O

Canonical_SMILES OC[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)OS(=O)(=O)O)c1c(O)cc(c2c1O[C@@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1cccc(c1)O)O)O)O

InChI 1/C36H36O19S/c37-11-23-28(46)30(48)36(55-56(49,50)51)35(52-23)26-21(44)10-20(43)25-27(29(47)32(54-34(25)26)13-4-5-16(39)18(41)7-13)24-19(42)9-17(40)15-8-22(45)31(53-33(15)24)12-2-1-3-14(38)6-12/h1-7,9-10,22-23,27-32,35-48H,8,11H2,(H,49,50,51)/f/h49H

InChI_3D 1S/C36H36O19S/c37-11-23-28(46)30(48)36(55-56(49,50)51)35(52-23)26-21(44)10-20(43)25-27(29(47)32(54-34(25)26)13-4-5-16(39)18(41)7-13)24-19(42)9-17(40)15-8-22(45)31(53-33(15)24)12-2-1-3-14(38)6-12/h1-7,9-10,22-23,27-32,35-48H,8,11H2,(H,49,50,51)/t22-,23+,27+,28+,29-,30+,31+,32+,35+,36-/m1/s1

AuxInfo 1/1/N:1,2,4,3,5,6,7,25,8,9,36,10,11,18,12,19,21,20,22,23,24,30,35,13,14,15,26,34,31,33,27,28,16,17,29,32,53,42,43,45,44,46,47,48,49,52,50,51,37,38,54,41,39,40,55,56/E:(49,50,51)/F:1,2,4,3,5,6,7,25,8,9,36,10,11,18,12,19,21,20,22,23,24,30,35,13,14,15,26,34,31,33,27,28,16,17,29,32,53,42,43,45,44,46,47,48,49,52,50,51,54,37,38,41,39,40,55,56/E:(50,51)/CRV:56.6/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s2d6;s3d7;;;;;d12s13;d14s15;d4s6;s5;s7d19;d8s12;s8d13;d9s14;s9d15;s12;s13s14;s10;s11;s15;s25s27;s26s28;s29;s32;s33;s34;s35;;;s16s27;s17s28;s29s35;s18;s19;s20;s21;s22;s23;s24;s30;s31;s33;s34;s36;;s32;d37d38s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:3.5228,3.6512,0;3.1823,2.7109,0;-1.6367,5.3604,0;4.5129,3.8245,0;-2.5005,5.8643,0;4.8121,2.1155,0;-2.5068,3.8592,0;;2.5435,5.3174,0;3.8219,1.9422,0;-1.6354,4.3604,0;1.736,-.0012,0;.868,1.5138,0;1.2112,4.2044,0;.9072,5.9238,0;1.7374,1.0057,0;.5651,4.9767,0;5.1626,3.0576,0;-3.3719,5.3631,0;-3.3794,4.358,0;.868,-.4978,0;0,1.0057,0;2.1959,4.3792,0;1.8992,6.0897,0;2.6026,-.5032,0;.8674,3.2638,0;3.4774,1.0034,0;-.7695,3.8603,0;-.2134,7.2679,0;3.4761,-.0036,0;-.1234,3.0878,0;.6597,7.7661,0;.662,8.7661,0;-.2,9.2731,0;-1.0731,8.775,0;-2.7992,8.4867,0;3.199,9.2202,0;3.5399,7.2495,0;2.6052,1.5109,0;-.4249,4.8087,0;-1.0843,7.7699,0;6.1476,3.23,0;-4.2356,5.8671,0;-4.2462,3.8594,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3176,3.036,0;2.2467,7.0274,0;5.2002,.2965,0;-1.6395,2.2138,0;1.2706,10.4068,0;-1.3167,10.6205,0;-3.7856,8.322,0;4.3548,8.4053,0;2.3841,8.0644,0;3.3695,8.2349,0;3.2013,4.0341,0;2.6898,2.6247,0;-1.2033,5.6097,0;4.6831,4.2947,0;-2.499,6.3643,0;5.1319,1.7311,0;-2.5061,3.3592,0;-.4327,-.2506,0;3.0362,5.4022,0;2.9228,-.8872,0;2.2803,-.8855,0;1.3597,3.1767,0;3.9696,.9156,0;-1.0912,3.4775,0;-.5353,6.8853,0;3.6456,-.474,0;.0478,2.6181,0;.8288,7.2955,0;1.154,8.6772,0;.1241,9.6538,0;-1.2408,9.246,0;-2.8816,8.9799,0;-2.7169,7.9936,0;6.3192,3.6996,0;-4.2333,6.3671,0;-4.247,3.3594,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8102,3.1217,0;1.9275,7.4123,0;5.5207,-.0873,0;-2.0723,2.4641,0;1.7635,10.4907,0;-1.1428,11.0893,0;-4.1035,8.708,0;4.5273,8.8746,0;

Duplicates ChEBI185388_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185388_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185388_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185388_s0.sdf

Formula	C₃₆H₃₆O₁₉S
MW	804.73
InChIKey	ZLDDUXYVPFLYJJ-SVWNECTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	98
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	19
HB_Donor	13
HB_Acceptor	15
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-4.48
logP	1.7122
PSA	342.43
MR	187.768
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-720.27843
PM7_Total_Energy_ev	-10694.47344
PM7_Electronic_Energy_ev	-129991.51484
PM7_Dipole_Debye	8.58373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	611.63
PM7_COSMO_Volue_cubic_ang	846.15
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.5275537150970186
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{S})-2-[(2~{S},3~{R},4~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-[(2~{S},3~{R})-3,5,7-trihydroxy-2-(3-hydroxyphenyl)chroman-8-yl]chroman-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfate
SMILES	c1cc(cc(c1)O)C2C(Cc3c(c(c(cc3O)O)C4c5c(c(c(cc5O)O)C6C(C(C(C(O6)CO)O)O)OS(=O)(=O)O)OC(C4O)c7ccc(c(c7)O)O)O2)O
Canonical_SMILES	OC[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)OS(=O)(=O)O)c1c(O)cc(c2c1O[C@@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1cccc(c1)O)O)O)O
InChI	1/C36H36O19S/c37-11-23-28(46)30(48)36(55-56(49,50)51)35(52-23)26-21(44)10-20(43)25-27(29(47)32(54-34(25)26)13-4-5-16(39)18(41)7-13)24-19(42)9-17(40)15-8-22(45)31(53-33(15)24)12-2-1-3-14(38)6-12/h1-7,9-10,22-23,27-32,35-48H,8,11H2,(H,49,50,51)/f/h49H
InChI_3D	1S/C36H36O19S/c37-11-23-28(46)30(48)36(55-56(49,50)51)35(52-23)26-21(44)10-20(43)25-27(29(47)32(54-34(25)26)13-4-5-16(39)18(41)7-13)24-19(42)9-17(40)15-8-22(45)31(53-33(15)24)12-2-1-3-14(38)6-12/h1-7,9-10,22-23,27-32,35-48H,8,11H2,(H,49,50,51)/t22-,23+,27+,28+,29-,30+,31+,32+,35+,36-/m1/s1
AuxInfo	1/1/N:1,2,4,3,5,6,7,25,8,9,36,10,11,18,12,19,21,20,22,23,24,30,35,13,14,15,26,34,31,33,27,28,16,17,29,32,53,42,43,45,44,46,47,48,49,52,50,51,37,38,54,41,39,40,55,56/E:(49,50,51)/F:1,2,4,3,5,6,7,25,8,9,36,10,11,18,12,19,21,20,22,23,24,30,35,13,14,15,26,34,31,33,27,28,16,17,29,32,53,42,43,45,44,46,47,48,49,52,50,51,54,37,38,41,39,40,55,56/E:(50,51)/CRV:56.6/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s2d6;s3d7;;;;;d12s13;d14s15;d4s6;s5;s7d19;d8s12;s8d13;d9s14;s9d15;s12;s13s14;s10;s11;s15;s25s27;s26s28;s29;s32;s33;s34;s35;;;s16s27;s17s28;s29s35;s18;s19;s20;s21;s22;s23;s24;s30;s31;s33;s34;s36;;s32;d37d38s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:3.5228,3.6512,0;3.1823,2.7109,0;-1.6367,5.3604,0;4.5129,3.8245,0;-2.5005,5.8643,0;4.8121,2.1155,0;-2.5068,3.8592,0;;2.5435,5.3174,0;3.8219,1.9422,0;-1.6354,4.3604,0;1.736,-.0012,0;.868,1.5138,0;1.2112,4.2044,0;.9072,5.9238,0;1.7374,1.0057,0;.5651,4.9767,0;5.1626,3.0576,0;-3.3719,5.3631,0;-3.3794,4.358,0;.868,-.4978,0;0,1.0057,0;2.1959,4.3792,0;1.8992,6.0897,0;2.6026,-.5032,0;.8674,3.2638,0;3.4774,1.0034,0;-.7695,3.8603,0;-.2134,7.2679,0;3.4761,-.0036,0;-.1234,3.0878,0;.6597,7.7661,0;.662,8.7661,0;-.2,9.2731,0;-1.0731,8.775,0;-2.7992,8.4867,0;3.199,9.2202,0;3.5399,7.2495,0;2.6052,1.5109,0;-.4249,4.8087,0;-1.0843,7.7699,0;6.1476,3.23,0;-4.2356,5.8671,0;-4.2462,3.8594,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3176,3.036,0;2.2467,7.0274,0;5.2002,.2965,0;-1.6395,2.2138,0;1.2706,10.4068,0;-1.3167,10.6205,0;-3.7856,8.322,0;4.3548,8.4053,0;2.3841,8.0644,0;3.3695,8.2349,0;3.2013,4.0341,0;2.6898,2.6247,0;-1.2033,5.6097,0;4.6831,4.2947,0;-2.499,6.3643,0;5.1319,1.7311,0;-2.5061,3.3592,0;-.4327,-.2506,0;3.0362,5.4022,0;2.9228,-.8872,0;2.2803,-.8855,0;1.3597,3.1767,0;3.9696,.9156,0;-1.0912,3.4775,0;-.5353,6.8853,0;3.6456,-.474,0;.0478,2.6181,0;.8288,7.2955,0;1.154,8.6772,0;.1241,9.6538,0;-1.2408,9.246,0;-2.8816,8.9799,0;-2.7169,7.9936,0;6.3192,3.6996,0;-4.2333,6.3671,0;-4.247,3.3594,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8102,3.1217,0;1.9275,7.4123,0;5.5207,-.0873,0;-2.0723,2.4641,0;1.7635,10.4907,0;-1.1428,11.0893,0;-4.1035,8.708,0;4.5273,8.8746,0;
Duplicates	ChEBI185388_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185388_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185388_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185388_s0.sdf