CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186783_s0 (101270)

Formula C₂₈H₃₀O₁₆

MW 622.54

InChIKey ZENWXUBCITVBTM-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.89

logP -1.3485

PSA 255.27

MR 144.174

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -595.68873

PM7_Total_Energy_ev -8567.67877

PM7_Electronic_Energy_ev -81052.12716

PM7_Dipole_Debye 6.32113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 546.28

PM7_COSMO_Volue_cubic_ang 673.78

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 3.225443594174278

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC)OC5C(C(C(C(O5)C)O)O)O

Canonical_SMILES COc1cc(ccc1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C28H30O16/c1-9-19(31)20(32)23(35)27(40-9)43-14-4-3-10(5-16(14)39-2)15-8-13(30)18-12(29)6-11(7-17(18)42-15)41-28-24(36)21(33)22(34)25(44-28)26(37)38/h3-9,19-25,27-29,31-36H,1-2H3,(H,37,38)/f/h37H

InChI_3D 1S/C28H30O16/c1-9-19(31)20(32)23(35)27(40-9)43-14-4-3-10(5-16(14)39-2)15-8-13(30)18-12(29)6-11(7-17(18)42-15)41-28-24(36)21(33)22(34)25(44-28)26(37)38/h3-9,19-25,27-29,31-36H,1-2H3,(H,37,38)/t9-,19+,20+,21+,22+,23+,24+,25-,27+,28-/m1/s1

AuxInfo 1/1/N:27,28,1,2,3,5,4,13,24,6,11,12,15,9,14,10,8,7,21,20,19,18,23,22,17,16,26,25,34,29,39,38,37,36,41,40,30,35,44,33,43,31,42,32/E:(37,38)/F:27,28,1,2,3,5,4,13,24,6,11,12,15,9,14,10,8,7,21,20,19,18,23,22,17,16,26,25,34,29,39,38,37,36,41,40,35,30,44,33,43,31,42,32/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;s16;s17;s18;;s20;s19;s20;s21;s22;s23;s24;;d15;d16;s8s14;s17s25;s24s26;s12;s16;s18;s19;s20;s21;s22;s23;s9s26;s11s25;s10s28;s1;s2;s3;s4;s5;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s34;s35;s36;s37;s38;s39;s40;s41;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;10.0864,1.4981,0;10.4412,2.4331,0;-2.3728,.226,0;9.1003,1.3321,0;9.8033,3.21,0;-1.732,1.0005,0;8.4624,2.109,0;9.475,4.1545,0;6.0895,4.5077,0;2.5998,-1.5032,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;8.8107,3.0518,0;.8675,-1.4978,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;10.0694,-.2518,0;11.9456,1.539,0;-1.5038,-.2688,0;7.5763,.4718,0;6.9528,2.9942,0;-.8675,1.5031,0;5.2216,4.011,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;10.5778,1.4055,0;10.767,2.8123,0;-2.5415,-.2447,0;9.2672,.8608,0;10.2394,3.4545,0;-1.4088,.6191,0;8.1377,1.7288,0;9.9473,4.3187,0;9.0027,3.9904,0;9.3109,4.6268,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;1.3004,-1.748,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;10.5,-.506,0;12.3817,1.7836,0;-1.5008,-.7688,0;7.5714,-.0281,0;

Duplicates ChEBI186783_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186783_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186783_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186783_s0.sdf

Formula	C₂₈H₃₀O₁₆
MW	622.54
InChIKey	ZENWXUBCITVBTM-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.89
logP	-1.3485
PSA	255.27
MR	144.174
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-595.68873
PM7_Total_Energy_ev	-8567.67877
PM7_Electronic_Energy_ev	-81052.12716
PM7_Dipole_Debye	6.32113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	546.28
PM7_COSMO_Volue_cubic_ang	673.78
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	3.225443594174278
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-methoxy-4-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phenyl]-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC)OC5C(C(C(C(O5)C)O)O)O
Canonical_SMILES	COc1cc(ccc1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C28H30O16/c1-9-19(31)20(32)23(35)27(40-9)43-14-4-3-10(5-16(14)39-2)15-8-13(30)18-12(29)6-11(7-17(18)42-15)41-28-24(36)21(33)22(34)25(44-28)26(37)38/h3-9,19-25,27-29,31-36H,1-2H3,(H,37,38)/f/h37H
InChI_3D	1S/C28H30O16/c1-9-19(31)20(32)23(35)27(40-9)43-14-4-3-10(5-16(14)39-2)15-8-13(30)18-12(29)6-11(7-17(18)42-15)41-28-24(36)21(33)22(34)25(44-28)26(37)38/h3-9,19-25,27-29,31-36H,1-2H3,(H,37,38)/t9-,19+,20+,21+,22+,23+,24+,25-,27+,28-/m1/s1
AuxInfo	1/1/N:27,28,1,2,3,5,4,13,24,6,11,12,15,9,14,10,8,7,21,20,19,18,23,22,17,16,26,25,34,29,39,38,37,36,41,40,30,35,44,33,43,31,42,32/E:(37,38)/F:27,28,1,2,3,5,4,13,24,6,11,12,15,9,14,10,8,7,21,20,19,18,23,22,17,16,26,25,34,29,39,38,37,36,41,40,35,30,44,33,43,31,42,32/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;s16;s17;s18;;s20;s19;s20;s21;s22;s23;s24;;d15;d16;s8s14;s17s25;s24s26;s12;s16;s18;s19;s20;s21;s22;s23;s9s26;s11s25;s10s28;s1;s2;s3;s4;s5;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s34;s35;s36;s37;s38;s39;s40;s41;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;10.0864,1.4981,0;10.4412,2.4331,0;-2.3728,.226,0;9.1003,1.3321,0;9.8033,3.21,0;-1.732,1.0005,0;8.4624,2.109,0;9.475,4.1545,0;6.0895,4.5077,0;2.5998,-1.5032,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;8.8107,3.0518,0;.8675,-1.4978,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;10.0694,-.2518,0;11.9456,1.539,0;-1.5038,-.2688,0;7.5763,.4718,0;6.9528,2.9942,0;-.8675,1.5031,0;5.2216,4.011,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;10.5778,1.4055,0;10.767,2.8123,0;-2.5415,-.2447,0;9.2672,.8608,0;10.2394,3.4545,0;-1.4088,.6191,0;8.1377,1.7288,0;9.9473,4.3187,0;9.0027,3.9904,0;9.3109,4.6268,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;1.3004,-1.748,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;10.5,-.506,0;12.3817,1.7836,0;-1.5008,-.7688,0;7.5714,-.0281,0;
Duplicates	ChEBI186783_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186783_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186783_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186783_s0.sdf