CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187121_s0 (101567)

Formula C₂₈H₃₀O₁₇

MW 638.53

InChIKey FBOLUQCMQZDDDO-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.28

logP -2.3761

PSA 275.5

MR 145.335

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -619.53333

PM7_Total_Energy_ev -8862.11945

PM7_Electronic_Energy_ev -87698.7905

PM7_Dipole_Debye 7.62881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 554.15

PM7_COSMO_Volue_cubic_ang 681.12

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 3.003931422076282

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-hydroxy-2-(4-methoxyphenyl)-4-oxo-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2c(=O)c1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C28H30O17/c1-40-10-4-2-9(3-5-10)24-20(34)17(31)15-12(42-24)6-11(41-27-23(37)19(33)21(35)25(45-27)26(38)39)7-13(15)43-28-22(36)18(32)16(30)14(8-29)44-28/h2-7,14,16,18-19,21-23,25,27-30,32-37H,8H2,1H3,(H,38,39)/f/h38H

InChI_3D 1S/C28H30O17/c1-40-10-4-2-9(3-5-10)24-20(34)17(31)15-12(42-24)6-11(41-27-23(37)19(33)21(35)25(45-27)26(38)39)7-13(15)43-28-22(36)18(32)16(30)14(8-29)44-28/h2-7,14,16,18-19,21-23,25,27-30,32-37H,8H2,1H3,(H,38,39)/t14-,16-,18+,19+,21+,22+,23+,25-,27-,28-/m1/s1

AuxInfo 1/1/N:27,1,2,3,4,5,6,28,7,10,11,9,12,24,8,21,14,20,19,15,18,23,22,13,17,16,25,26,42,39,29,38,37,34,36,41,40,30,35,45,43,31,44,33,32/E:(2,3)(4,5)(38,39)/F:27,1,2,3,4,5,6,28,7,10,11,9,12,24,8,21,14,20,19,15,18,23,22,13,17,16,25,26,42,39,29,38,37,34,36,41,40,35,30,45,43,31,44,33,32/E:(2,3)(4,5)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;s16;s17;s18;;s20;s19;s20;s21;s22;s23;;s24;d14;d16;s9s13;s17s25;s24s26;s15;s16;s18;s19;s20;s21;s22;s23;s28;s11s25;s12s26;s10s27;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.1468,2.3351,0;-2.5003,3.098,0;-2.1556,4.0423,0;-1.1701,4.2122,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.5258,3.4474,0;-.9895,-2.1675,0;.2949,-3.7073,0;-.8705,2.5031,0;.0012,-1.9973,0;7.82,2.4985,0;2.0157,-4.0256,0;2.5998,-1.5032,0;-2.8094,1.3938,0;2.6052,1.5109,0;-1.8595,2.3236,0;.6484,-2.7664,0;4.3408,-.5059,0;-4.1308,2.5136,0;-2.1506,5.7923,0;.3454,5.0872,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;.3402,2.9474,0;-.986,-1.1675,0;2.999,-4.2076,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;-2.9326,3.3493,0;-2.6479,4.1301,0;-1.3403,4.6823,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-.2048,3.8307,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.378,2.4168,0;-.1686,-1.5271,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;1.9247,-4.5173,0;2.1066,-3.534,0;4.3394,-1.0059,0;-4.454,2.1321,0;-2.5829,6.0435,0;.3454,5.5872,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;.7732,3.1974,0;-1.4182,-.916,0;3.166,-4.6788,0;

Duplicates ChEBI187121_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187121_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187121_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187121_s0.sdf

Formula	C₂₈H₃₀O₁₇
MW	638.53
InChIKey	FBOLUQCMQZDDDO-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.28
logP	-2.3761
PSA	275.5
MR	145.335
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-619.53333
PM7_Total_Energy_ev	-8862.11945
PM7_Electronic_Energy_ev	-87698.7905
PM7_Dipole_Debye	7.62881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	554.15
PM7_COSMO_Volue_cubic_ang	681.12
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	3.003931422076282
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-hydroxy-2-(4-methoxyphenyl)-4-oxo-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2c(=O)c1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C28H30O17/c1-40-10-4-2-9(3-5-10)24-20(34)17(31)15-12(42-24)6-11(41-27-23(37)19(33)21(35)25(45-27)26(38)39)7-13(15)43-28-22(36)18(32)16(30)14(8-29)44-28/h2-7,14,16,18-19,21-23,25,27-30,32-37H,8H2,1H3,(H,38,39)/f/h38H
InChI_3D	1S/C28H30O17/c1-40-10-4-2-9(3-5-10)24-20(34)17(31)15-12(42-24)6-11(41-27-23(37)19(33)21(35)25(45-27)26(38)39)7-13(15)43-28-22(36)18(32)16(30)14(8-29)44-28/h2-7,14,16,18-19,21-23,25,27-30,32-37H,8H2,1H3,(H,38,39)/t14-,16-,18+,19+,21+,22+,23+,25-,27-,28-/m1/s1
AuxInfo	1/1/N:27,1,2,3,4,5,6,28,7,10,11,9,12,24,8,21,14,20,19,15,18,23,22,13,17,16,25,26,42,39,29,38,37,34,36,41,40,30,35,45,43,31,44,33,32/E:(2,3)(4,5)(38,39)/F:27,1,2,3,4,5,6,28,7,10,11,9,12,24,8,21,14,20,19,15,18,23,22,13,17,16,25,26,42,39,29,38,37,34,36,41,40,35,30,45,43,31,44,33,32/E:(2,3)(4,5)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;s16;s17;s18;;s20;s19;s20;s21;s22;s23;;s24;d14;d16;s9s13;s17s25;s24s26;s15;s16;s18;s19;s20;s21;s22;s23;s28;s11s25;s12s26;s10s27;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.1468,2.3351,0;-2.5003,3.098,0;-2.1556,4.0423,0;-1.1701,4.2122,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.5258,3.4474,0;-.9895,-2.1675,0;.2949,-3.7073,0;-.8705,2.5031,0;.0012,-1.9973,0;7.82,2.4985,0;2.0157,-4.0256,0;2.5998,-1.5032,0;-2.8094,1.3938,0;2.6052,1.5109,0;-1.8595,2.3236,0;.6484,-2.7664,0;4.3408,-.5059,0;-4.1308,2.5136,0;-2.1506,5.7923,0;.3454,5.0872,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;.3402,2.9474,0;-.986,-1.1675,0;2.999,-4.2076,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;-2.9326,3.3493,0;-2.6479,4.1301,0;-1.3403,4.6823,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-.2048,3.8307,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.378,2.4168,0;-.1686,-1.5271,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;1.9247,-4.5173,0;2.1066,-3.534,0;4.3394,-1.0059,0;-4.454,2.1321,0;-2.5829,6.0435,0;.3454,5.5872,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;.7732,3.1974,0;-1.4182,-.916,0;3.166,-4.6788,0;
Duplicates	ChEBI187121_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187121_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187121_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187121_s0.sdf