CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185237_s0 (99888)

Formula C₃₆H₃₆O₂₀S

MW 820.73

InChIKey WVKYVFAXMDOTMM-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 99

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 20

HB_Donor 14

HB_Acceptor 16

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -5.14

logP 1.0667

PSA 362.66

MR 189.53

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -756.62091

PM7_Total_Energy_ev -10989.58336

PM7_Electronic_Energy_ev -132839.4059

PM7_Dipole_Debye 8.08482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 599.35

PM7_COSMO_Volue_cubic_ang 864.92

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 2.8167128911138923

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

SMILES c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)C4c5c(cc(c(c5O)C6C(C(C(C(O6)CO)O)O)O)O)OC(C4O)c7ccc(c(c7)OS(=O)(=O)O)O)O2)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)[C@H]([C@@H]([C@H](O2)c1ccc(c(c1)OS(=O)(=O)O)O)O)c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O

InChI 1/C36H36O20S/c37-10-23-28(45)31(48)32(49)36(54-23)25-19(43)9-22-26(29(25)46)27(30(47)34(53-22)12-2-4-15(39)21(6-12)56-57(50,51)52)24-18(42)8-16(40)13-7-20(44)33(55-35(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,20,23,27-28,30-34,36-49H,7,10H2,(H,50,51,52)/f/h50H

InChI_3D 1S/C36H36O20S/c37-10-23-28(45)31(48)32(49)36(54-23)25-19(43)9-22-26(29(25)46)27(30(47)34(53-22)12-2-4-15(39)21(6-12)56-57(50,51)52)24-18(42)8-16(40)13-7-20(44)33(55-35(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,20,23,27-28,30-34,36-49H,7,10H2,(H,50,51,52)/t20-,23+,27-,28+,30+,31+,32+,33+,34-,36-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,25,8,7,36,9,10,11,17,18,22,19,23,21,30,20,15,35,13,14,12,26,34,24,31,33,32,27,28,16,29,54,42,43,46,44,47,45,49,53,48,50,52,51,37,38,55,39,41,40,56,57/E:(50,51,52)/F:1,2,3,4,5,6,25,8,7,36,9,10,11,17,18,22,19,23,21,30,20,15,35,13,14,12,26,34,24,31,33,32,27,28,16,29,54,42,43,46,44,47,45,49,53,48,50,52,51,55,37,38,39,41,40,56,57/E:(51,52)/CRV:57.6/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;;;;;d7s12;d11s13;s3;s4;s5d17;s6d18;s7d14;d8s11;s8d13;d12s14;s11;s12s13;s9;s10;s14;s25s27;s26s28;s29;s32;s33;s34;s35;;;s15s28;s16s27;s29s35;s17;s18;s19;s21;s22;s23;s24;s30;s31;s32;s33;s34;s36;;s20;d37d38s55s56;s1;s2;s3;s4;s5;s6;s7;s8;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;s55;/rC:7.5821,1.2973,0;3.1823,2.7109,0;8.4487,1.7963,0;3.5228,3.6512,0;8.4436,-.2088,0;4.8121,2.1155,0;.868,1.5138,0;4.0252,-3.566,0;7.5751,.2973,0;3.8219,1.9422,0;5.3598,-2.4558,0;1.736,-.0012,0;3.7232,-1.8474,0;;1.7374,1.0057,0;4.7164,-1.6813,0;9.3172,1.2902,0;4.5129,3.8245,0;9.319,.285,0;5.1626,3.0576,0;0,1.0057,0;5.0108,-3.3929,0;3.3815,-2.7933,0;.868,-.4978,0;6.3469,-2.2868,0;2.6026,-.5032,0;6.0547,-.5693,0;3.4774,1.0034,0;-1.5143,-.8772,0;6.6983,-1.3438,0;3.4761,-.0036,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;5.5515,4.5124,0;7.4301,3.8261,0;2.6052,1.5109,0;5.0598,-.7376,0;-2.5046,-1.0493,0;10.1838,1.7892,0;5.1086,5.47,0;10.183,-.2185,0;-.8675,1.5031,0;5.6504,-4.1615,0;2.3966,-2.9664,0;.8675,-1.4978,0;8.208,-2.2289,0;5.2002,.2965,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;6.834,5.1085,0;6.1476,3.23,0;6.4908,4.1693,0;7.1501,1.5491,0;2.6898,2.6247,0;8.45,2.2963,0;3.2013,4.0341,0;8.4401,-.7088,0;5.1319,1.7311,0;.8678,2.0138,0;3.8533,-4.0355,0;6.8388,-2.3769,0;6.344,-2.7868,0;2.2803,-.8855,0;5.8866,-.0984,0;3.9696,.9156,0;-1.685,-.4073,0;7.0219,-.9627,0;3.6456,-.474,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;10.1843,2.2892,0;4.7866,5.8525,0;10.181,-.7185,0;-1.2998,1.2518,0;6.1432,-4.0767,0;2.2254,-3.4362,0;1.3004,-1.748,0;8.2046,-2.7289,0;5.3722,.7659,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;6.513,5.492,0;

Duplicates ChEBI185237_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185237_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185237_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185237_s0.sdf

Formula	C₃₆H₃₆O₂₀S
MW	820.73
InChIKey	WVKYVFAXMDOTMM-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	99
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	20
HB_Donor	14
HB_Acceptor	16
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-5.14
logP	1.0667
PSA	362.66
MR	189.53
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-756.62091
PM7_Total_Energy_ev	-10989.58336
PM7_Electronic_Energy_ev	-132839.4059
PM7_Dipole_Debye	8.08482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	599.35
PM7_COSMO_Volue_cubic_ang	864.92
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	2.8167128911138923
OPENEYE_Name	[5-[(2~{R},3~{S},4~{S})-4-[(2~{S},3~{R})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-3,5,7-trihydroxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chroman-2-yl]-2-hydroxy-phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)C4c5c(cc(c(c5O)C6C(C(C(C(O6)CO)O)O)O)O)OC(C4O)c7ccc(c(c7)OS(=O)(=O)O)O)O2)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)[C@H]([C@@H]([C@H](O2)c1ccc(c(c1)OS(=O)(=O)O)O)O)c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O
InChI	1/C36H36O20S/c37-10-23-28(45)31(48)32(49)36(54-23)25-19(43)9-22-26(29(25)46)27(30(47)34(53-22)12-2-4-15(39)21(6-12)56-57(50,51)52)24-18(42)8-16(40)13-7-20(44)33(55-35(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,20,23,27-28,30-34,36-49H,7,10H2,(H,50,51,52)/f/h50H
InChI_3D	1S/C36H36O20S/c37-10-23-28(45)31(48)32(49)36(54-23)25-19(43)9-22-26(29(25)46)27(30(47)34(53-22)12-2-4-15(39)21(6-12)56-57(50,51)52)24-18(42)8-16(40)13-7-20(44)33(55-35(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,20,23,27-28,30-34,36-49H,7,10H2,(H,50,51,52)/t20-,23+,27-,28+,30+,31+,32+,33+,34-,36-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,25,8,7,36,9,10,11,17,18,22,19,23,21,30,20,15,35,13,14,12,26,34,24,31,33,32,27,28,16,29,54,42,43,46,44,47,45,49,53,48,50,52,51,37,38,55,39,41,40,56,57/E:(50,51,52)/F:1,2,3,4,5,6,25,8,7,36,9,10,11,17,18,22,19,23,21,30,20,15,35,13,14,12,26,34,24,31,33,32,27,28,16,29,54,42,43,46,44,47,45,49,53,48,50,52,51,55,37,38,39,41,40,56,57/E:(51,52)/CRV:57.6/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;;;;;d7s12;d11s13;s3;s4;s5d17;s6d18;s7d14;d8s11;s8d13;d12s14;s11;s12s13;s9;s10;s14;s25s27;s26s28;s29;s32;s33;s34;s35;;;s15s28;s16s27;s29s35;s17;s18;s19;s21;s22;s23;s24;s30;s31;s32;s33;s34;s36;;s20;d37d38s55s56;s1;s2;s3;s4;s5;s6;s7;s8;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;s55;/rC:7.5821,1.2973,0;3.1823,2.7109,0;8.4487,1.7963,0;3.5228,3.6512,0;8.4436,-.2088,0;4.8121,2.1155,0;.868,1.5138,0;4.0252,-3.566,0;7.5751,.2973,0;3.8219,1.9422,0;5.3598,-2.4558,0;1.736,-.0012,0;3.7232,-1.8474,0;;1.7374,1.0057,0;4.7164,-1.6813,0;9.3172,1.2902,0;4.5129,3.8245,0;9.319,.285,0;5.1626,3.0576,0;0,1.0057,0;5.0108,-3.3929,0;3.3815,-2.7933,0;.868,-.4978,0;6.3469,-2.2868,0;2.6026,-.5032,0;6.0547,-.5693,0;3.4774,1.0034,0;-1.5143,-.8772,0;6.6983,-1.3438,0;3.4761,-.0036,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;5.5515,4.5124,0;7.4301,3.8261,0;2.6052,1.5109,0;5.0598,-.7376,0;-2.5046,-1.0493,0;10.1838,1.7892,0;5.1086,5.47,0;10.183,-.2185,0;-.8675,1.5031,0;5.6504,-4.1615,0;2.3966,-2.9664,0;.8675,-1.4978,0;8.208,-2.2289,0;5.2002,.2965,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;6.834,5.1085,0;6.1476,3.23,0;6.4908,4.1693,0;7.1501,1.5491,0;2.6898,2.6247,0;8.45,2.2963,0;3.2013,4.0341,0;8.4401,-.7088,0;5.1319,1.7311,0;.8678,2.0138,0;3.8533,-4.0355,0;6.8388,-2.3769,0;6.344,-2.7868,0;2.2803,-.8855,0;5.8866,-.0984,0;3.9696,.9156,0;-1.685,-.4073,0;7.0219,-.9627,0;3.6456,-.474,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;10.1843,2.2892,0;4.7866,5.8525,0;10.181,-.7185,0;-1.2998,1.2518,0;6.1432,-4.0767,0;2.2254,-3.4362,0;1.3004,-1.748,0;8.2046,-2.7289,0;5.3722,.7659,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;6.513,5.492,0;
Duplicates	ChEBI185237_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185237_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185237_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185237_s0.sdf