CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187756 (102157)

Formula C₂₈H₃₀O₁₀

MW 526.54

InChIKey KAAFBPHWBXQTAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.68

logP 3.7038

PSA 177.14

MR 139.099

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.80518

PM7_Total_Energy_ev -6797.12326

PM7_Electronic_Energy_ev -67749.24504

PM7_Dipole_Debye 6.1042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 466.24

PM7_COSMO_Volue_cubic_ang 599.09

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.4683479489069025

OPENEYE_Name 1-[3-[[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methyl-phenyl]-2-methyl-propan-1-one

SMILES c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)Cc4c(c(c(c(c4O)C)OC)C(=O)C(C)C)O)O2)O)O)O

Canonical_SMILES COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)Cc1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O

InChI 1/C28H30O10/c1-11(2)23(34)22-25(36)16(24(35)12(3)26(22)37-4)8-14-18(30)10-19(31)15-9-21(33)27(38-28(14)15)13-5-6-17(29)20(32)7-13/h5-7,10-11,21,27,29-33,35-36H,8-9H2,1-4H3

InChI_3D 1S/C28H30O10/c1-11(2)23(34)22-25(36)16(24(35)12(3)26(22)37-4)8-14-18(30)10-19(31)15-9-21(33)27(38-28(14)15)13-5-6-17(29)20(32)7-13/h5-7,10-11,21,27,29-33,35-36H,8-9H2,1-4H3/t21-,27+/m0/s1

AuxInfo 1/0/N:24,25,23,26,1,2,3,27,20,4,28,9,6,8,7,10,12,15,14,13,22,5,19,18,17,16,21,11,31,34,33,32,37,29,36,35,38,30/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;;;;d7s8;s2;s3d12;d4s7;s4d8;d5s9;s5d10;d9s10;s5;s7;s6;s20s21;s9;;;;s8s10;s19s24s25;d19;s11s21;s12;s13;s14;s15;s17;s18;s22;s16s26;s1;s2;s3;s4;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s31;s32;s33;s34;s35;s36;s37;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;;-.0053,5.0136,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7298,5.0192,0;.8673,3.5138,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;.8576,5.5189,0;-.0049,4.0135,0;1.7391,4.0141,0;-.873,5.5107,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.2399,5.9037,0;-1.8763,6.5074,0;-.8796,7.5107,0;1.7165,7.023,0;.8676,2.5138,0;-.8763,6.5107,0;-1.7373,5.0078,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;-.8675,1.5031,0;-.87,3.5119,0;2.6068,3.517,0;5.2002,.2965,0;.8529,6.5189,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;2.9872,6.3351,0;3.4926,5.4722,0;3.6713,6.1564,0;-1.8779,7.0074,0;-1.8746,6.0074,0;-2.3763,6.5057,0;-.3796,7.5123,0;-1.3796,7.509,0;-.8812,8.0107,0;1.4645,7.4549,0;1.9686,6.5912,0;2.1484,7.2751,0;1.3676,2.514,0;.3676,2.5136,0;-.3763,6.5123,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;-1.2998,1.2518,0;-.8691,3.0119,0;3.0389,3.7684,0;5.5207,-.0873,0;

Duplicates ChEBI187756

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187756.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187756.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187756.sdf

Formula	C₂₈H₃₀O₁₀
MW	526.54
InChIKey	KAAFBPHWBXQTAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.68
logP	3.7038
PSA	177.14
MR	139.099
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.80518
PM7_Total_Energy_ev	-6797.12326
PM7_Electronic_Energy_ev	-67749.24504
PM7_Dipole_Debye	6.1042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	466.24
PM7_COSMO_Volue_cubic_ang	599.09
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.4683479489069025
OPENEYE_Name	1-[3-[[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methyl-phenyl]-2-methyl-propan-1-one
SMILES	c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)Cc4c(c(c(c(c4O)C)OC)C(=O)C(C)C)O)O2)O)O)O
Canonical_SMILES	COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)Cc1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O
InChI	1/C28H30O10/c1-11(2)23(34)22-25(36)16(24(35)12(3)26(22)37-4)8-14-18(30)10-19(31)15-9-21(33)27(38-28(14)15)13-5-6-17(29)20(32)7-13/h5-7,10-11,21,27,29-33,35-36H,8-9H2,1-4H3
InChI_3D	1S/C28H30O10/c1-11(2)23(34)22-25(36)16(24(35)12(3)26(22)37-4)8-14-18(30)10-19(31)15-9-21(33)27(38-28(14)15)13-5-6-17(29)20(32)7-13/h5-7,10-11,21,27,29-33,35-36H,8-9H2,1-4H3/t21-,27+/m0/s1
AuxInfo	1/0/N:24,25,23,26,1,2,3,27,20,4,28,9,6,8,7,10,12,15,14,13,22,5,19,18,17,16,21,11,31,34,33,32,37,29,36,35,38,30/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;;;;d7s8;s2;s3d12;d4s7;s4d8;d5s9;s5d10;d9s10;s5;s7;s6;s20s21;s9;;;;s8s10;s19s24s25;d19;s11s21;s12;s13;s14;s15;s17;s18;s22;s16s26;s1;s2;s3;s4;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s31;s32;s33;s34;s35;s36;s37;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;;-.0053,5.0136,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7298,5.0192,0;.8673,3.5138,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;.8576,5.5189,0;-.0049,4.0135,0;1.7391,4.0141,0;-.873,5.5107,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.2399,5.9037,0;-1.8763,6.5074,0;-.8796,7.5107,0;1.7165,7.023,0;.8676,2.5138,0;-.8763,6.5107,0;-1.7373,5.0078,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;-.8675,1.5031,0;-.87,3.5119,0;2.6068,3.517,0;5.2002,.2965,0;.8529,6.5189,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;2.9872,6.3351,0;3.4926,5.4722,0;3.6713,6.1564,0;-1.8779,7.0074,0;-1.8746,6.0074,0;-2.3763,6.5057,0;-.3796,7.5123,0;-1.3796,7.509,0;-.8812,8.0107,0;1.4645,7.4549,0;1.9686,6.5912,0;2.1484,7.2751,0;1.3676,2.514,0;.3676,2.5136,0;-.3763,6.5123,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;-1.2998,1.2518,0;-.8691,3.0119,0;3.0389,3.7684,0;5.5207,-.0873,0;
Duplicates	ChEBI187756
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187756.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187756.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187756.sdf