CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191643_s0 (105418)

Formula C₃₃H₄₀O₂₀

MW 756.67

InChIKey JGKAYWDKUOHFBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 20

HB_Donor 14

HB_Acceptor 15

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -5.43

logP -4.1871

PSA 350.35

MR 172.211

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -789.35672

PM7_Total_Energy_ev -10498.04286

PM7_Electronic_Energy_ev -124377.41896

PM7_Dipole_Debye 7.06937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 582.51

PM7_COSMO_Volue_cubic_ang 810.44

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -5.3025

PM7_Electronigativity_ev 5.3025

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 3.4410116570799167

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)C)O)O)O)C6C(C(C(C(O6)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)c([C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O

InChI 1/C33H40O20/c1-8-19(39)23(43)28(48)33(49-8)53-30-17(31-26(46)24(44)20(40)14(6-34)51-31)22(42)16-12(38)5-13(9-2-3-10(36)11(37)4-9)50-29(16)18(30)32-27(47)25(45)21(41)15(7-35)52-32/h2-5,8,14-15,19-21,23-28,31-37,39-48H,6-7H2,1H3

InChI_3D 1S/C33H40O20/c1-8-19(39)23(43)28(48)33(49-8)53-30-17(31-26(46)24(44)20(40)14(6-34)51-31)22(42)16-12(38)5-13(9-2-3-10(36)11(37)4-9)50-29(16)18(30)32-27(47)25(45)21(41)15(7-35)52-32/h2-5,8,14-15,19-21,23-28,31-37,39-48H,6-7H2,1H3/t8-,14-,15+,19-,20-,21+,23-,24-,25+,26-,27-,28-,31+,32+,33+/m0/s1

AuxInfo 1/0/N:31,1,2,3,13,33,32,27,4,9,10,15,14,29,28,5,7,6,25,24,23,11,22,21,20,19,18,26,8,12,17,16,30,52,51,39,40,34,49,48,47,41,46,45,44,43,42,50,38,35,37,36,53/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s2;s3d9;s5d7;d6s7;;s4d13;s5s13;s6;s7;s16;s17;s18;s19;;s20;s21;s22;s22;s25;s23;s24;s26;s27;s28;s29;d15;s8s14;s16s28;s17s29;s27s30;s9;s10;s11;s18;s19;s20;s21;s22;s23;s24;s25;s26;s32;s33;s12s30;s1;s2;s3;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-1.5143,-.8772,0;1.857,3.0876,0;-1.8576,.0676,0;2.4989,3.8545,0;-2.8428,.2389,0;-1.8208,4.5852,0;2.1611,4.7958,0;-3.4883,-.525,0;-2.8063,4.4153,0;-1.1765,3.8204,0;-3.151,3.4711,0;1.1714,4.972,0;-3.145,-1.4697,0;-1.5212,2.8762,0;-4.664,4.3505,0;-.3392,5.8554,0;-3.1528,-3.2197,0;2.5998,-1.5032,0;2.6052,1.5109,0;.5196,4.2068,0;-2.1562,-1.6506,0;-2.5102,2.6967,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;2.7232,2.5879,0;-1.859,1.0676,0;4.0167,4.7256,0;-4.3571,1.1161,0;-2.4162,6.2308,0;2.1656,6.5458,0;-5.0051,-1.3977,0;-2.8034,5.4153,0;-.3104,3.3204,0;.1656,6.7186,0;-3.1572,-4.2197,0;-1.5182,1.8762,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;.3752,3.1758,0;-1.1916,-1.2591,0;1.6857,2.6179,0;-1.3652,.1546,0;2.82,3.4713,0;-2.672,.7088,0;-1.3878,4.8352,0;2.6538,4.8809,0;-3.8087,-.1412,0;-3.2985,4.5031,0;-.8555,4.2037,0;-3.4742,3.0896,0;1.3441,5.4412,0;-3.6376,-1.5553,0;-1.0287,2.7898,0;-4.9152,3.9182,0;-5.0962,4.6017,0;-4.4127,4.7828,0;-.7709,6.1077,0;-.5916,5.4237,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;3.1561,2.8381,0;-2.2924,1.317,0;4.0179,5.2256,0;-4.3563,1.6161,0;-2.0941,6.6132,0;2.5992,6.7947,0;-5.4377,-1.1471,0;-3.2357,5.6666,0;.1226,3.5704,0;-.082,7.153,0;-2.7253,-4.4716,0;

Duplicates ChEBI191643_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191643_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191643_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191643_s0.sdf

Formula	C₃₃H₄₀O₂₀
MW	756.67
InChIKey	JGKAYWDKUOHFBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	20
HB_Donor	14
HB_Acceptor	15
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-5.43
logP	-4.1871
PSA	350.35
MR	172.211
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-789.35672
PM7_Total_Energy_ev	-10498.04286
PM7_Electronic_Energy_ev	-124377.41896
PM7_Dipole_Debye	7.06937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	582.51
PM7_COSMO_Volue_cubic_ang	810.44
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-5.3025
PM7_Electronigativity_ev	5.3025
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	3.4410116570799167
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)C)O)O)O)C6C(C(C(C(O6)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)c([C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O
InChI	1/C33H40O20/c1-8-19(39)23(43)28(48)33(49-8)53-30-17(31-26(46)24(44)20(40)14(6-34)51-31)22(42)16-12(38)5-13(9-2-3-10(36)11(37)4-9)50-29(16)18(30)32-27(47)25(45)21(41)15(7-35)52-32/h2-5,8,14-15,19-21,23-28,31-37,39-48H,6-7H2,1H3
InChI_3D	1S/C33H40O20/c1-8-19(39)23(43)28(48)33(49-8)53-30-17(31-26(46)24(44)20(40)14(6-34)51-31)22(42)16-12(38)5-13(9-2-3-10(36)11(37)4-9)50-29(16)18(30)32-27(47)25(45)21(41)15(7-35)52-32/h2-5,8,14-15,19-21,23-28,31-37,39-48H,6-7H2,1H3/t8-,14-,15+,19-,20-,21+,23-,24-,25+,26-,27-,28-,31+,32+,33+/m0/s1
AuxInfo	1/0/N:31,1,2,3,13,33,32,27,4,9,10,15,14,29,28,5,7,6,25,24,23,11,22,21,20,19,18,26,8,12,17,16,30,52,51,39,40,34,49,48,47,41,46,45,44,43,42,50,38,35,37,36,53/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s2;s3d9;s5d7;d6s7;;s4d13;s5s13;s6;s7;s16;s17;s18;s19;;s20;s21;s22;s22;s25;s23;s24;s26;s27;s28;s29;d15;s8s14;s16s28;s17s29;s27s30;s9;s10;s11;s18;s19;s20;s21;s22;s23;s24;s25;s26;s32;s33;s12s30;s1;s2;s3;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-1.5143,-.8772,0;1.857,3.0876,0;-1.8576,.0676,0;2.4989,3.8545,0;-2.8428,.2389,0;-1.8208,4.5852,0;2.1611,4.7958,0;-3.4883,-.525,0;-2.8063,4.4153,0;-1.1765,3.8204,0;-3.151,3.4711,0;1.1714,4.972,0;-3.145,-1.4697,0;-1.5212,2.8762,0;-4.664,4.3505,0;-.3392,5.8554,0;-3.1528,-3.2197,0;2.5998,-1.5032,0;2.6052,1.5109,0;.5196,4.2068,0;-2.1562,-1.6506,0;-2.5102,2.6967,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;2.7232,2.5879,0;-1.859,1.0676,0;4.0167,4.7256,0;-4.3571,1.1161,0;-2.4162,6.2308,0;2.1656,6.5458,0;-5.0051,-1.3977,0;-2.8034,5.4153,0;-.3104,3.3204,0;.1656,6.7186,0;-3.1572,-4.2197,0;-1.5182,1.8762,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;.3752,3.1758,0;-1.1916,-1.2591,0;1.6857,2.6179,0;-1.3652,.1546,0;2.82,3.4713,0;-2.672,.7088,0;-1.3878,4.8352,0;2.6538,4.8809,0;-3.8087,-.1412,0;-3.2985,4.5031,0;-.8555,4.2037,0;-3.4742,3.0896,0;1.3441,5.4412,0;-3.6376,-1.5553,0;-1.0287,2.7898,0;-4.9152,3.9182,0;-5.0962,4.6017,0;-4.4127,4.7828,0;-.7709,6.1077,0;-.5916,5.4237,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;3.1561,2.8381,0;-2.2924,1.317,0;4.0179,5.2256,0;-4.3563,1.6161,0;-2.0941,6.6132,0;2.5992,6.7947,0;-5.4377,-1.1471,0;-3.2357,5.6666,0;.1226,3.5704,0;-.082,7.153,0;-2.7253,-4.4716,0;
Duplicates	ChEBI191643_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191643_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191643_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191643_s0.sdf